(2S)-3-hydroxy-2-[(2S)-3-methyl-2-({2,5,7-triazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraene-5-carbonyl}amino)butanamido]butanoic acid

• ChemBase编号: 216354
• 分子式: C19H25N5O5
• 平均质量: 403.4323
• 单一同位素质量: 403.18556893
• SMILES: c12N(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(O)C)C(C)C)CCn1c1c(n2)cccc1
• Canonical SMILES: CC([C@@H](C(=O)N[C@H](C(=O)O)C(O)C)NC(=O)N1CCn2c1nc1c2cccc1)C
• InChI: InChI=1S/C19H25N5O5/c1-10(2)14(16(26)21-15(11(3)25)17(27)28)22-19(29)24-9-8-23-13-7-5-4-6-12(13)20-18(23)24/h4-7,10-11,14-15,25H,8-9H2,1-3H3,(H,21,26)(H,22,29)(H,27,28)/t11?,14-,15-/m0/s1
• InChIKey: MLAZWZJKRRLAJG-CNSWMUILSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-hydroxy-2-[(2S)-3-methyl-2-({2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraene-5-carbonyl}amino)butanamido]butanoic acid
• IUPAC传统名: (2S)-3-hydroxy-2-[(2S)-3-methyl-2-{2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraene-5-carbonylamino}butanamido]butanoic acid

登记号

• PubChem SID: 164272264
• PubChem CID: 16406728

理论计算性质

• Acid pKa: 3.521092
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.2413045
• LogD (pH = 7.4): -2.6216056
• Log P: 0.576608
• 摩尔折射率: 101.7558 cm^3
• 极化性: 40.75897 Å^3
• 极化表面积: 136.79 Å^2
• 可自由旋转的化学键: 6
• 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