2-(2-{2-[2-(2-{2-[2-(2-aminopropanamido)-3-hydroxypropanamido]-3-hydroxybutanamido}-3-hydroxybutanamido)-3-hydroxybutanamido]-3-carbamoylpropanamido}-3-(4-hydroxyphenyl)propanamido)-3-hydroxybutanoic acid

• ChemBase编号: 105597
• 分子式: C35H55N9O16
• 平均质量: 857.8619
• 单一同位素质量: 857.37667673
• SMILES: CC(N)C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(C)O)C(=O)O
• Canonical SMILES: OCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)C(O)C)Cc1ccc(cc1)O)CC(=O)N)C(O)C)C(O)C)C(O)C)NC(=O)C(N)C
• InChI: InChI=1S/C35H55N9O16/c1-13(36)28(52)40-22(12-45)31(55)41-25(15(3)47)33(57)43-26(16(4)48)34(58)42-24(14(2)46)32(56)39-21(11-23(37)51)29(53)38-20(10-18-6-8-19(50)9-7-18)30(54)44-27(17(5)49)35(59)60/h6-9,13-17,20-22,24-27,45-50H,10-12,36H2,1-5H3,(H2,37,51)(H,38,53)(H,39,56)(H,40,52)(H,41,55)(H,42,58)(H,43,57)(H,44,54)(H,59,60)
• InChIKey: IWHCAJPPWOMXNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{2-[2-(2-{2-[2-(2-aminopropanamido)-3-hydroxypropanamido]-3-hydroxybutanamido}-3-hydroxybutanamido)-3-hydroxybutanamido]-3-carbamoylpropanamido}-3-(4-hydroxyphenyl)propanamido)-3-hydroxybutanoic acid
• IUPAC传统名: 2-(2-{2-[2-(2-{2-[2-(2-aminopropanamido)-3-hydroxypropanamido]-3-hydroxybutanamido}-3-hydroxybutanamido)-3-hydroxybutanamido]-3-carbamoylpropanamido}-3-(4-hydroxyphenyl)propanamido)-3-hydroxybutanoic acid
• 别名: Ala-Ser-Thr-Thr-Thr-Asn-Tyr-Thr; PEPTIDE T

登记号

• CAS号: 106362-32-7
• PubChem SID: 162092652
• PubChem CID: 60139

理论计算性质

• Acid pKa: 3.350316
• 质子受体: 17
• 质子供体: 16
• LogD (pH = 5.5): -10.263364
• LogD (pH = 7.4): -10.3395
• Log P: -10.264002
• 摩尔折射率: 201.4303 cm^3
• 极化性: 79.74847 Å^3
• 极化表面积: 431.49 Å^2
• 可自由旋转的化学键: 24
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: 0°C