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

• ChemBase编号: 6273
• 分子式: C22H35N3O5
• 平均质量: 421.5304
• 单一同位素质量: 421.25767124
• SMILES: O=C([C@H]([C@@H](c1ccc(C(C)C)cc1)N)O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](c1ccc(cc1)C(C)C)N)O)C)CC(C)C
• InChI: InChI=1S/C22H35N3O5/c1-12(2)11-17(22(29)30-6)25-20(27)14(5)24-21(28)19(26)18(23)16-9-7-15(8-10-16)13(3)4/h7-10,12-14,17-19,26H,11,23H2,1-6H3,(H,24,28)(H,25,27)/t14-,17+,18+,19-/m0/s1
• InChIKey: WIWZNHHLFMPGGO-PIKADFDJSA-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-(propan-2-yl)phenyl]propanamido]propanamido]-4-methylpentanoate
• IUPAC传统名: methyl (2R)-2-[(2S)-2-[(2S,3R)-3-amino-2-hydroxy-3-(4-isopropylphenyl)propanamido]propanamido]-4-methylpentanoate
• 别名: METHYL N-[(2S,3R)-3-AMINO-2-HYDROXY-3-(4-ISOPROPYLPHENYL)PROPANOYL]-D-ALANYL-D-LEUCINATE

登记号

• PubChem SID: 162103409
• PubChem CID: 6914648

理论计算性质

JChem

• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• Acid pKa: 11.978902
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.7456773
• LogD (pH = 7.4): 0.94027734
• Log P: 1.7305943
• 摩尔折射率: 113.5521 cm^3
• 极化性: 45.061306 Å^3
• 极化表面积: 130.75 Å^2

ALOGPS 2.1

• 溶解度: 3.08e-02 g/l
• Log P: 1.61
• LOG S: -4.14

详细说明

DrugBank - DB08670

Drug information: experimental