(2S)-2-[(2S,3S)-2-[(2S)-4-carboxy-2-[(2S)-4-carboxy-2-[(2S)-2-acetamido-3-[4-(phosphonooxy)phenyl]propanamido]butanamido]butanamido]-3-methylpentanamido]pentanedioic acid

• ChemBase编号: 153543
• 分子式: C32H46N5O17P
• 平均质量: 803.704701
• 单一同位素质量: 803.26263167
• SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(cc1)OP(=O)(O)O)NC(=O)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)OP(=O)(O)O)NC(=O)C)CCC(=O)O)CCC(=O)O)C
• InChI: InChI=1S/C32H46N5O17P/c1-4-16(2)27(31(48)36-22(32(49)50)11-14-26(43)44)37-29(46)21(10-13-25(41)42)34-28(45)20(9-12-24(39)40)35-30(47)23(33-17(3)38)15-18-5-7-19(8-6-18)54-55(51,52)53/h5-8,16,20-23,27H,4,9-15H2,1-3H3,(H,33,38)(H,34,45)(H,35,47)(H,36,48)(H,37,46)(H,39,40)(H,41,42)(H,43,44)(H,49,50)(H2,51,52,53)/t16-,20-,21-,22-,23-,27-/m0/s1
• InChIKey: QQEKQSBIEKQXQS-PSCZMIBCSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2S,3S)-2-[(2S)-4-carboxy-2-[(2S)-4-carboxy-2-[(2S)-2-acetamido-3-[4-(phosphonooxy)phenyl]propanamido]butanamido]butanamido]-3-methylpentanamido]pentanedioic acid
• IUPAC传统名: (2S)-2-[(2S,3S)-2-[(2S)-4-carboxy-2-[(2S)-4-carboxy-2-[(2S)-2-acetamido-3-[4-(phosphonooxy)phenyl]propanamido]butanamido]butanamido]-3-methylpentanamido]pentanedioic acid
• 别名: N-Acetyl-O-phosphono-Tyr-Glu-Glu-Ile-Glu; Ac-pYEEIE trifluoroacetate salt

登记号

• CAS号: 159439-02-8(freebase)
• MDL号: MFCD00274005
• PubChem SID: 162247682
• PubChem CID: 42628614

理论计算性质

• Acid pKa: 1.7763352
• 质子受体: 16
• 质子供体: 11
• LogD (pH = 5.5): -10.483185
• LogD (pH = 7.4): -17.71739
• Log P: -1.934433
• 摩尔折射率: 182.5713 cm^3
• 极化性: 71.891594 Å^3
• 极化表面积: 361.46 Å^2
• 可自由旋转的化学键: 25
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: lyophilized powder

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

• 生物来源: synthetic
• Empirical Formula (Hill Notation): C32H46N5O17P · xC2HF3O2

详细说明

Sigma Aldrich - A7832

Biochem/physiol Actions
Inhibits epidermal growth factor receptor binding to src-SH2.