(2R)-2-[(2S)-3-methyl-2-{[(2S)-3-oxo-2-(propan-2-yl)-1,2,3,4-tetrahydroquinoxaline-1-carbonyl]amino}pentanamido]-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 216915
• 分子式: C23H34N4O5S
• 平均质量: 478.60486
• 单一同位素质量: 478.22499121
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CCSC)C(CC)C)[C@H](C(=O)Nc2c1cccc2)C(C)C
• Canonical SMILES: CSCC[C@H](C(=O)O)NC(=O)[C@H](C(CC)C)NC(=O)N1[C@@H](C(C)C)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C23H34N4O5S/c1-6-14(4)18(20(28)25-16(22(30)31)11-12-33-5)26-23(32)27-17-10-8-7-9-15(17)24-21(29)19(27)13(2)3/h7-10,13-14,16,18-19H,6,11-12H2,1-5H3,(H,24,29)(H,25,28)(H,26,32)(H,30,31)/t14?,16-,18+,19+/m1/s1
• InChIKey: WEDOAJAGPMLNBD-BPCZDRIXSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-[(2S)-3-methyl-2-{[(2S)-3-oxo-2-(propan-2-yl)-1,2,3,4-tetrahydroquinoxaline-1-carbonyl]amino}pentanamido]-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: (2R)-2-[(2S)-2-[(2S)-2-isopropyl-3-oxo-2,4-dihydroquinoxaline-1-carbonylamino]-3-methylpentanamido]-4-(methylsulfanyl)butanoic acid

登记号

• PubChem SID: 164272825
• PubChem CID: 16407080

理论计算性质

• Acid pKa: 3.69663
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.0521096
• LogD (pH = 7.4): -0.45266265
• Log P: 2.8541725
• 摩尔折射率: 127.9649 cm^3
• 极化性: 49.27666 Å^3
• 极化表面积: 127.84 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds