(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]propanamido]-3-(phosphonooxy)propanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanamido]propanoic acid

• ChemBase编号: 153802
• 分子式: C31H58N13O12P
• 平均质量: 835.845881
• 单一同位素质量: 835.40655099
• SMILES: C[C@@H](C(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)N
• Canonical SMILES: NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)C(C)C)COP(=O)(O)O)C)NC(=O)[C@H](CCCNC(=N)N)N
• InChI: InChI=1S/C31H58N13O12P/c1-15(2)22(27(49)40-17(4)29(51)52)43-26(48)21-10-7-13-44(21)28(50)20(14-56-57(53,54)55)42-23(45)16(3)39-25(47)19(9-6-12-38-31(35)36)41-24(46)18(32)8-5-11-37-30(33)34/h15-22H,5-14,32H2,1-4H3,(H,39,47)(H,40,49)(H,41,46)(H,42,45)(H,43,48)(H,51,52)(H4,33,34,37)(H4,35,36,38)(H2,53,54,55)/t16-,17-,18-,19-,20-,21-,22-/m0/s1
• InChIKey: SYLMVFSDXGIMAW-CPDXTSBQSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]propanamido]-3-(phosphonooxy)propanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanamido]propanoic acid
• IUPAC传统名: (2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]propanamido]-3-(phosphonooxy)propanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanamido]propanoic acid
• 别名: Arg-Arg-Ala-pSer-Pro-Val-Ala

登记号

• MDL号: MFCD02094090
• PubChem SID: 162247941
• PubChem CID: 71311735

理论计算性质

• Acid pKa: 1.3641709
• 质子受体: 18
• 质子供体: 15
• LogD (pH = 5.5): -11.632986
• LogD (pH = 7.4): -10.984054
• Log P: -10.945946
• 摩尔折射率: 220.2346 cm^3
• 极化性: 77.83497 Å^3
• 极化表面积: 419.69 Å^2
• 可自由旋转的化学键: 24
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: H2O: soluble1 mg/mL
• 外观: white 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

• 纯度: ≥95% (HPLC)
• Empirical Formula (Hill Notation): C31H58N13O12P

详细说明

Sigma Aldrich - A4602

Amino Acid Sequence
Arg-Arg-Ala-pSer-Pro-Val-Ala
Biochem/physiol Actions
The phosphoseryl peptide RRApSPVA can provide a sensitive evaluation of the majority of acid and alkaline phosphatases, while being refractory to protein phosphatases.