![L-Ornithinamide, L-valyl-N5-(aminocarbonyl)-N-[4-(hydroxymethyl) phenyl]- (9CI, ACI) H335, H319, H315, H302](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![L-Ornithinamide, L-valyl-N5-(aminocarbonyl)-N-[4-(hydroxymethyl) phenyl]- (9CI, ACI) H335, H319, H315, H302 Gambar Unggulan](https://cdn.globalso.com/nvchem/L-Ornithinamide.jpg)
L-Ornithinamide, L-valyl-N5-(aminocarbonyl)-N-[4-(hydroxymethyl) phenyl]- (9CI, ACI) H335, H319, H315, H302
| Properti Fisik Kunci | Nilai | kahanan |
| Bobot Molekul | 379.45 | - |
| Titik didih (diprediksi) | 715,0±60,0 °C | Pencet: 760 Torr |
| Kapadhetan (Prediksi) | 1,243±0,06 g/cm3 | Suhu: 20 °C; Pencet: 760 Torr |
| pKa (Prediksi) | 13.75±0.46 | Suhu Paling Asam: 25 °C |
SENYUMAN Canonical O=C(N)NCCCCC(NC(=O)C(N)C(C)C)C(=O)NC1=CC=C(C=C1)CO
Isomerik SMILES [C@@H](NC([C@H](C(C)N)=O)(C(NC1=CC=C(CO)C=C1)=O)CCCNC(N) = O
IngChI
InChI=1S/C18H29N5O4/c1-11(2)15(19)17(26)23-14(4-3-9-21-18(20)2 7)16(25)22-13-7-5-12(10-24)6-8-13/h5-8,11,14-15,24H,3-4,9-10,19 H2,1-2H3,(H,22,25)(H,23,26)(H3,20,21,27)/t14-,15-/m0/s1
Kunci Inchi
VEGGTWZUZGZKHY-GJZGRUSLSA-N
4 Jeneng Liyane kanggo Zat iki
L-Valyl-N5-(aminokarbonil)-N-[4-(hidroksimetil)fenil]-L-ornitinamide (ACI); 1: PN: WO2023061224 PAGE: 34 pratelan urutan; Valine-Citrulline-p- Aminobenzylcarbamate; Vc-PAB
| Properti kasedhiya |
| biologi |
| Kimia |
| Kapadhetan |
| Lipinski |
| Struktur Gegandhengan |
| Thermal |
biologi
| Properti | Nilai | kahanan | Sumber |
| Faktor biokonsentrasi | 1.0 | pH 1; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1.0 | pH 2; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1.0 | pH 3; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1.0 | pH 4; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1.0 | pH 5; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1.0 | pH 6; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1.0 | pH 7; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1.0 | pH 8; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1.0 | pH 9; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1.0 | pH 10; Suhu: 25 °C | (1) ACD |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Kimia
| Properti | Nilai | kahanan | Sumber |
| Koc | 1.0 | pH 1; Suhu: 25 °C | (1) ACD |
| Koc | 1.0 | pH 2; Suhu: 25 °C | (1) ACD |
| Koc | 1.0 | pH 3; Suhu: 25 °C | (1) ACD |
| Koc | 1.0 | pH 4; Suhu: 25 °C | (1) ACD |
| Koc | 1.0 | pH 5; Suhu: 25 °C | (1) ACD |
| Koc | 1.0 | pH 6; Suhu: 25 °C | (1) ACD |
| Koc | 1.0 | pH 7; Suhu: 25 °C | (1) ACD |
| Koc | 6.00 | pH 8; Suhu: 25 °C | (1) ACD |
| Koc | 13.2 | pH 9; Suhu: 25 °C | (1) ACD |
| Koc | 15.0 | pH 10; Suhu: 25 °C | (1) ACD |
| Properti | Nilai | kahanan | Sumber |
| logD | -3.53 | pH 1; Suhu: 25 °C | (1) ACD |
| logD | -3.46 | pH 2; Suhu: 25 °C | (1) ACD |
| logD | -3.45 | pH 3; Suhu: 25 °C | (1) ACD |
| logD | -3.42 | pH 4; Suhu: 25 °C | (1) ACD |
| logD | -3.20 | pH 5; Suhu: 25 °C | (1) ACD |
| logD | -2.50 | pH 6; Suhu: 25 °C | (1) ACD |
| logD | -1.57 | pH 7; Suhu: 25 °C | (1) ACD |
| logD | -0.76 | pH 8; Suhu: 25 °C | (1) ACD |
| logD | -0.42 | pH 9; Suhu: 25 °C | (1) ACD |
| logD | -0.36 | pH 10; Suhu: 25 °C | (1) ACD |
| logP | -0,354±0,602 | Suhu: 25 °C | (1) ACD |
| Kelarutan Intrinsik Massa | 1,6 g/L | Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 1000 g/L | pH 1; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 1000 g/L | pH 2; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 1000 g/L | pH 3; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 1000 g/L | pH 4; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 1000 g/L | pH 5; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 220 g/L | pH 6; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 26 g/L | pH 7; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 4,2 g/L | pH 8; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 1,9 g/L | pH 9; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 1,6 g/L | pH 10; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 1,6 g/L | Banyu Unbuffered pH 9,89; Suhu: 25 °C | (1) ACD |
| Kelarutan Intrinsik Molar | 4,2 x 10-3 mol/L | Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 2,64 mol/L | pH 1; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 2,64 mol/L | pH 2; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 2,64 mol/L | pH 3; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 2,64 mol/L | pH 4; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 2,64 mol/L | pH 5; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 0,59 mol/L | pH 6; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 0,069 mol/L | pH 7; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 0,011 mol/L | pH 8; Suhu: 25 °C | (1) ACD |
| Properti | Nilai | kahanan | Sumber |
| Kelarutan molar | 4,9 x 10-3 mol/L | pH 9; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 4,3 x 10-3 mol/L | pH 10; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 4,3 x 10-3 mol/L | Banyu Unbuffered pH 9,89; Suhu: 25 °C | (1) ACD |
| Bobot Molekul | 379.45 | ||
| pKa | 13.75±0.46 | Suhu Paling Asam: 25 °C | (1) ACD |
| pKa | 8.19±0.33 | Suhu Paling Dasar: 25 °C | (1) ACD |
| Tekanan uap | 1,86 x 10-21 Torr | Suhu: 25 °C | (1) ACD |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Kapadhetan
| Properti | Nilai | kahanan | Sumber |
| Kapadhetan | 1,243±0,06 g/cm3 | Suhu: 20 °C; Pencet: 760 Torr | (1) ACD |
| Volume Molar | 305,2±3,0 cm3/mol | Suhu: 20 °C; Pencet: 760 Torr | (1) ACD |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Properti | Nilai | kahanan | Sumber |
| Obligasi sing bisa diputer kanthi bebas | 12 | (1) ACD | |
| H. Akseptor | 9 | (1) ACD | |
| H. Donor | 8 | (1) ACD | |
| H Jumlah Donor / Akseptor | 17 | (1) ACD | |
| logP | -0,354±0,602 | Suhu: 25 °C | (1) ACD |
| Bobot Molekul | 379.45 |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Struktur Gegandhengan
| Properti | Nilai | kahanan | Sumber |
| Area lumahing kutub | 160 A2 | (1) ACD | |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Thermal
| Properti | Nilai | kahanan | Sumber |
| Titik didih | 715,0±60,0 °C | Pencet: 760 Torr | (1) ACD |
| Entalpi Penguapan | 109,72±3,0 kJ/mol | Pencet: 760 Torr | (1) ACD |
| Titik Flash | 386,2±32,9 °C | (1) ACD |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectra kasedhiya
1H NMR
13C NMR
| Kode | Pranyatan Bebaya | Sumber |
| H335 | Bisa nyebabake gangguan ambegan | Klasifikasi & Inventarisasi Pelabelan Badan Kimia Eropa (ECHA) - Klasifikasi lan label sing dilaporake - kabar sing paling umum, Inventaris Klasifikasi & Labeling Badan Kimia Eropa (ECHA) - Klasifikasi lan label sing dilaporake - kabar sing paling serius |
| H319 | Nimbulake iritasi mata sing serius | Klasifikasi & Inventarisasi Pelabelan Badan Kimia Eropa (ECHA) - Klasifikasi lan label sing dilaporake - kabar sing paling umum, Inventaris Klasifikasi & Labeling Badan Kimia Eropa (ECHA) - Klasifikasi lan label sing dilaporake - kabar sing paling serius |
| H315 | Nimbulake iritasi kulit | Klasifikasi & Inventarisasi Pelabelan Badan Kimia Eropa (ECHA) - Klasifikasi lan label sing dilaporake - kabar sing paling umum, Inventaris Klasifikasi & Labeling Badan Kimia Eropa (ECHA) - Klasifikasi lan label sing dilaporake - kabar sing paling serius |
| H302 | Mbebayani yen diuntal | Klasifikasi & Inventarisasi Pelabelan Badan Kimia Eropa (ECHA) - Klasifikasi lan label sing dilaporake - kabar sing paling umum, Inventaris Klasifikasi & Labeling Badan Kimia Eropa (ECHA) - Klasifikasi lan label sing dilaporake - kabar sing paling serius |
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