tert-butyl (4S)-4-[(2S,3S)-2-{[(benzyloxy)carbonyl]amino}-3-methylpentanamido]-4-{[(1S)-1-{[(2S)-4-methyl-1-oxopentan-2-yl]carbamoyl}ethyl]carbamoyl}butanoate

• ChemBase编号: 155532
• 分子式: C32H50N4O8
• 平均质量: 618.7614
• 单一同位素质量: 618.36286458
• SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C=O)NC(=O)OCc1ccccc1
• Canonical SMILES: O=C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)OCc1ccccc1)CCC(=O)OC(C)(C)C)C)CC(C)C
• InChI: InChI=1S/C32H50N4O8/c1-9-21(4)27(36-31(42)43-19-23-13-11-10-12-14-23)30(41)35-25(15-16-26(38)44-32(6,7)8)29(40)33-22(5)28(39)34-24(18-37)17-20(2)3/h10-14,18,20-22,24-25,27H,9,15-17,19H2,1-8H3,(H,33,40)(H,34,39)(H,35,41)(H,36,42)/t21-,22-,24-,25-,27-/m0/s1
• InChIKey: TYFTWYMXUWCOOB-YICLCXKGSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (4S)-4-[(2S,3S)-2-{[(benzyloxy)carbonyl]amino}-3-methylpentanamido]-4-{[(1S)-1-{[(2S)-4-methyl-1-oxopentan-2-yl]carbamoyl}ethyl]carbamoyl}butanoate
• IUPAC传统名: tert-butyl (4S)-4-[(2S,3S)-2-{[(benzyloxy)carbonyl]amino}-3-methylpentanamido]-4-{[(1S)-1-{[(2S)-4-methyl-1-oxopentan-2-yl]carbamoyl}ethyl]carbamoyl}butanoate
• 别名: Z-Ile-Glu(O-t-butyl)-Ala-Leucinal

登记号

• CAS号: 158442-41-2
• MDL号: MFCD00671409
• PubChem SID: 162249670
• PubChem CID: 9960660

理论计算性质

• Acid pKa: 11.976891
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 3.248603
• LogD (pH = 7.4): 3.248593
• Log P: 3.2486033
• 摩尔折射率: 163.7794 cm^3
• 极化性: 64.64175 Å^3
• 极化表面积: 169.0 Å^2
• 可自由旋转的化学键: 20
• 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

产品相关信息

• 纯度: ≥80% (HPLC)
• Empirical Formula (Hill Notation): C32H50N4O8

详细说明

Sigma Aldrich - C6831

Amino Acid Sequence
Z-Ile-Glu(Otbu)-Ala-Leu