(2S)-2-[(2S)-3-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]butanamido]-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 210649
• 分子式: C24H30N4O5S
• 平均质量: 486.5838
• 单一同位素质量: 486.19369108
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)N[C@H](C(=O)O)CCSC)C(C)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(C)C
• InChI: InChI=1S/C24H30N4O5S/c1-13(2)18(20(29)26-17(21(30)31)10-12-34-4)28-22(32)24(3)19-15(9-11-27(24)23(28)33)14-7-5-6-8-16(14)25-19/h5-8,13,17-18,25H,9-12H2,1-4H3,(H,26,29)(H,30,31)/t17-,18-,24-/m0/s1
• InChIKey: MLVJYJIIZBOYNA-XFAGBWLFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2S)-3-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]butanamido]-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: (2S)-2-[(2S)-3-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]butanamido]-4-(methylsulfanyl)butanoic acid

登记号

• PubChem SID: 164266559
• PubChem CID: 16403415

理论计算性质

• Acid pKa: 3.6783195
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.65438014
• LogD (pH = 7.4): -0.83994764
• Log P: 2.4741306
• 摩尔折射率: 128.1445 cm^3
• 极化性: 50.757378 Å^3
• 极化表面积: 122.81 Å^2
• 可自由旋转的化学键: 8
• 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