(4S)-4-{2-[(2S)-2-amino-5-carbamimidamidopentanamido]acetamido}-4-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}butanoic acid; acetic acid

• ChemBase编号: 155533
• 分子式: C18H33N7O10
• 平均质量: 507.49552
• 单一同位素质量: 507.22889029
• SMILES: CC(=O)O.C(C[C@@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O)N)CNC(=N)N
• Canonical SMILES: CC(=O)O.OC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)N)CCC(=O)O
• InChI: InChI=1S/C16H29N7O8.C2H4O2/c17-8(2-1-5-20-16(18)19)13(28)21-6-11(25)22-9(3-4-12(26)27)14(29)23-10(7-24)15(30)31;1-2(3)4/h8-10,24H,1-7,17H2,(H,21,28)(H,22,25)(H,23,29)(H,26,27)(H,30,31)(H4,18,19,20);1H3,(H,3,4)/t8-,9-,10-;/m0./s1
• InChIKey: SALKOFBHHIHLSW-PUBMXKGKSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-{2-[(2S)-2-amino-5-carbamimidamidopentanamido]acetamido}-4-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}butanoic acid; acetic acid
• IUPAC传统名: (4S)-4-{2-[(2S)-2-amino-5-carbamimidamidopentanamido]acetamido}-4-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}butanoic acid; acetic acid
• 别名: Arg-Gly-Glu-Ser acetate salt

登记号

• CAS号: 159002-32-1
• MDL号: MFCD00133106
• PubChem SID: 162249671
• PubChem CID: 71312152

理论计算性质

• Acid pKa: -0.7767166
• 质子受体: 12
• 质子供体: 10
• LogD (pH = 5.5): -8.975988
• LogD (pH = 7.4): -9.115461
• Log P: -8.977099
• 摩尔折射率: 113.6555 cm^3
• 极化性: 40.420498 Å^3
• 极化表面积: 270.05 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

药理学性质

• 相关基因信息: human ... FN1(2335)mouse ... FN1(14268)rat ... FN1(25661)

产品相关信息

• 纯度: ≥95% (HPLC)
• Empirical Formula (Hill Notation): C16H29N7O8

详细说明

Sigma Aldrich - A5686

Amino Acid Sequence
Arg-Gly-Glu-Ser
Biochem/physiol Actions
Inhibitor of platelet aggregation