(4S)-4-amino-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}butanoic acid

• ChemBase编号: 155653
• 分子式: C25H31N7O8
• 平均质量: 557.55574
• 单一同位素质量: 557.22341099
• SMILES: c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(=O)O)N
• Canonical SMILES: OC[C@@H](C(=O)O)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)N)Cc1nc[nH]c1
• InChI: InChI=1S/C25H31N7O8/c26-16(5-6-21(34)35)22(36)30-19(8-14-10-27-12-29-14)24(38)31-18(23(37)32-20(11-33)25(39)40)7-13-9-28-17-4-2-1-3-15(13)17/h1-4,9-10,12,16,18-20,28,33H,5-8,11,26H2,(H,27,29)(H,30,36)(H,31,38)(H,32,37)(H,34,35)(H,39,40)/t16-,18-,19-,20-/m0/s1
• InChIKey: FMJXVANOHHICFP-LEAZDLGRSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-amino-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}butanoic acid
• IUPAC传统名: (4S)-4-amino-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}butanoic acid
• 别名: LH-RH Fragment 1-4

登记号

• MDL号: MFCD03452958
• PubChem SID: 162249791
• PubChem CID: 71312188

理论计算性质

• Acid pKa: 3.178545
• 质子受体: 10
• 质子供体: 9
• LogD (pH = 5.5): -6.945441
• LogD (pH = 7.4): -7.809727
• Log P: -6.6538577
• 摩尔折射率: 137.4251 cm^3
• 极化性: 54.670662 Å^3
• 极化表面积: 252.62 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 ... GNRH1(2796), GNRHR(2798)mouse ... GNRH1(14714), GNRHR(14715)rat ... GNRH1(25194), GNRHR(81668)

产品相关信息

• 纯度: >98% (HPLC)
• Empirical Formula (Hill Notation): C25H29N7O7

详细说明

Sigma Aldrich - L6038

Amino Acid Sequence
Glp-His-Trp-Ser