(2S)-2-[(2S)-3-{[(1R)-1-aminoethyl](hydroxy)phosphoryl}-2-[(4-phenylphenyl)methyl]propanamido]propanoic acid

• ChemBase编号: 1826
• 分子式: C21H27N2O5P
• 平均质量: 418.423241
• 单一同位素质量: 418.1657586
• SMILES: C[C@H](N)[P@@](=O)(O)C[C@H](C(=O)N[C@@H](C)C(=O)O)Cc1ccc(cc1)c1ccccc1
• Canonical SMILES: C[C@@H](C(=O)O)NC(=O)[C@@H](C[P@@](=O)([C@@H](N)C)O)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H27N2O5P/c1-14(21(25)26)23-20(24)19(13-29(27,28)15(2)22)12-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,14-15,19H,12-13,22H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)/t14-,15+,19+/m0/s1
• InChIKey: CWJPVKSBGVPXRD-QMTMVMCOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2S)-3-{[(1R)-1-aminoethyl](hydroxy)phosphoryl}-2-[(4-phenylphenyl)methyl]propanamido]propanoic acid
• IUPAC传统名: (2S)-2-[(2S)-3-[(1R)-1-aminoethyl(hydroxy)phosphoryl]-2-[(4-phenylphenyl)methyl]propanamido]propanoic acid
• 别名: N-[3-[(1-Aminoethyl)(Hydroxy)Phosphoryl]-2-(1,1'-Biphenyl-4-Ylmethyl)Propanoyl]Alanine

登记号

• PubChem SID: 46508788; 160965281
• PubChem CID: 5478838

理论计算性质

JChem

• Acid pKa: -0.035919365
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.8203169
• LogD (pH = 7.4): -2.6071682
• Log P: 0.46133944
• 摩尔折射率: 110.95 cm^3
• 极化性: 44.807198 Å^3
• 极化表面积: 129.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.22
• LOG S: -4.7
• 溶解度: 8.35e-03 g/l

详细说明

DrugBank - DB02062

Drug information: experimental