(2S)-2-[3-(aminomethyl)phenyl]-2-({[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-methylpropyl](hydroxy)phosphoryl}oxy)acetic acid

• ChemBase编号: 4810
• 分子式: C21H27N2O7P
• 平均质量: 450.422041
• 单一同位素质量: 450.15558784
• SMILES: c1ccccc1COC(=O)N[C@@H](C(C)C)[P@](=O)(O)O[C@H](C(=O)O)c1cc(ccc1)CN
• Canonical SMILES: NCc1cccc(c1)[C@@H](C(=O)O)O[P@](=O)([C@H](C(C)C)NC(=O)OCc1ccccc1)O
• InChI: InChI=1S/C21H27N2O7P/c1-14(2)19(23-21(26)29-13-15-7-4-3-5-8-15)31(27,28)30-18(20(24)25)17-10-6-9-16(11-17)12-22/h3-11,14,18-19H,12-13,22H2,1-2H3,(H,23,26)(H,24,25)(H,27,28)/t18-,19+/m0/s1
• InChIKey: RTFGEFWZCFCODU-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[3-(aminomethyl)phenyl]-2-({[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-methylpropyl](hydroxy)phosphoryl}oxy)acetic acid
• IUPAC传统名: (S)-[3-(aminomethyl)phenyl]({[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-methylpropyl(hydroxy)phosphoryl]oxy})acetic acid
• 别名: (5R,6S,8S)-8-[3-(AMINOMETHYL)PHENYL]-6-HYDROXY-5-ISOPROPYL-3-OXO-1-PHENYL-2,7-DIOXA-4-AZA-6-PHOSPHANONAN-9-OIC ACID 6-OXIDE

登记号

• PubChem SID: 160968242; 99443628
• PubChem CID: 23653502

理论计算性质

JChem

• Acid pKa: 0.9986758
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.32826823
• LogD (pH = 7.4): -1.8181586
• Log P: 1.6125872
• 摩尔折射率: 113.2078 cm^3
• 极化性: 44.92212 Å^3
• 极化表面积: 148.18 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.33
• LOG S: -3.91
• 溶解度: 5.52e-02 g/l

详细说明

DrugBank - DB07157

Drug information: experimental