methyl (2R)-2-[(2S)-2-[(2S,3R)-3-amino-2-hydroxy-3-(4-methylphenyl)propanamido]propanamido]-4-methylpentanoate

• ChemBase编号: 6272
• 分子式: C20H31N3O5
• 平均质量: 393.47724
• 单一同位素质量: 393.22637111
• SMILES: O=C(OC)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](O)[C@H](N)c1ccc(C)cc1
• Canonical SMILES: COC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](c1ccc(cc1)C)N)O)C)CC(C)C
• InChI: InChI=1S/C20H31N3O5/c1-11(2)10-15(20(27)28-5)23-18(25)13(4)22-19(26)17(24)16(21)14-8-6-12(3)7-9-14/h6-9,11,13,15-17,24H,10,21H2,1-5H3,(H,22,26)(H,23,25)/t13-,15+,16+,17-/m0/s1
• InChIKey: BMHZOSJVDHAFEE-SVGFKBNWSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R)-2-[(2S)-2-[(2S,3R)-3-amino-2-hydroxy-3-(4-methylphenyl)propanamido]propanamido]-4-methylpentanoate
• IUPAC传统名: methyl (2R)-2-[(2S)-2-[(2S,3R)-3-amino-2-hydroxy-3-(4-methylphenyl)propanamido]propanamido]-4-methylpentanoate
• 别名: METHYL N-[(2S,3R)-3-AMINO-2-HYDROXY-3-(4-METHYLPHENYL)PROPANOYL]-D-ALANYL-D-LEUCINATE

登记号

• PubChem SID: 162103408
• PubChem CID: 6914647

理论计算性质

JChem

• Acid pKa: 11.968445
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.4836836
• LogD (pH = 7.4): 0.20123082
• Log P: 0.9990065
• 摩尔折射率: 104.4025 cm^3
• 极化性: 41.39107 Å^3
• 极化表面积: 130.75 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.92
• LOG S: -3.38
• 溶解度: 1.64e-01 g/l

详细说明

DrugBank - DB08669

Drug information: experimental