(2S)-2-amino-5-{[(3S,4R)-1-[(1R)-1-carboxy-2-[(S)-methanesulfinyl]ethyl]-2-oxo-4-sulfanylazetidin-3-yl]carbamoyl}pentanoic acid

• ChemBase编号: 2711
• 分子式: C13H21N3O7S2
• 平均质量: 395.45174
• 单一同位素质量: 395.08209203
• SMILES: C[S@](=O)C[C@H](N1[C@H](S)[C@@H](NC(=O)CCC[C@H](N)C(=O)O)C1=O)C(=O)O
• Canonical SMILES: O=C(N[C@@H]1[C@@H](S)N(C1=O)[C@H](C(=O)O)C[S@@](=O)C)CCC[C@@H](C(=O)O)N
• InChI: InChI=1S/C13H21N3O7S2/c1-25(23)5-7(13(21)22)16-10(18)9(11(16)24)15-8(17)4-2-3-6(14)12(19)20/h6-7,9,11,24H,2-5,14H2,1H3,(H,15,17)(H,19,20)(H,21,22)/t6-,7-,9-,11+,25-/m0/s1
• InChIKey: UFLVUEXXBDLOEJ-NBHIPWOASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-5-{[(3S,4R)-1-[(1R)-1-carboxy-2-[(S)-methanesulfinyl]ethyl]-2-oxo-4-sulfanylazetidin-3-yl]carbamoyl}pentanoic acid
• IUPAC传统名: (2S)-2-amino-5-{[(3S,4R)-1-[(1R)-1-carboxy-2-[(S)-methanesulfinyl]ethyl]-2-oxo-4-sulfanylazetidin-3-yl]carbamoyl}pentanoic acid
• 别名: 1-[(1s)-Carboxy-2-(Methylsulfinyl)Ethyl]-(3r)-[(5s)-5-Amino-5-Carboxypentanamido]-(4r)-Sulfanylazetidin-2-One

登记号

• PubChem SID: 160966160; 46506055
• PubChem CID: 46936551

理论计算性质

JChem

• Acid pKa: 1.8473375
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -7.4541755
• LogD (pH = 7.4): -8.738934
• Log P: -5.4874263
• 摩尔折射率: 90.0033 cm^3
• 极化性: 35.905643 Å^3
• 极化表面积: 167.1 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: -1.54
• LOG S: -2.39
• 溶解度: 1.63e+00 g/l

详细说明

DrugBank - DB03004

Drug information: experimental