(2S)-2-{[(2S)-1-[2-(2-{[(2S)-1-(2-{[(benzyloxy)carbonyl]amino}acetyl)pyrrolidin-2-yl]formamido}acetamido)acetyl]pyrrolidin-2-yl]formamido}propanoic acid

• ChemBase ID: 155919
• Molecular Formular: C27H36N6O9
• Molecular Mass: 588.60954
• Monoisotopic Mass: 588.25437676
• SMILES: C[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1
• Canonical SMILES: O=C(NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C27H36N6O9/c1-17(26(39)40)31-25(38)20-10-6-12-33(20)22(35)14-28-21(34)13-29-24(37)19-9-5-11-32(19)23(36)15-30-27(41)42-16-18-7-3-2-4-8-18/h2-4,7-8,17,19-20H,5-6,9-16H2,1H3,(H,28,34)(H,29,37)(H,30,41)(H,31,38)(H,39,40)/t17-,19-,20-/m0/s1
• InChIKey: YMMPZCZOLKBHAP-IHPCNDPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(2S)-1-[2-(2-{[(2S)-1-(2-{[(benzyloxy)carbonyl]amino}acetyl)pyrrolidin-2-yl]formamido}acetamido)acetyl]pyrrolidin-2-yl]formamido}propanoic acid
• IUPAC Traditional name: (2S)-2-{[(2S)-1-[2-(2-{[(2S)-1-(2-{[(benzyloxy)carbonyl]amino}acetyl)pyrrolidin-2-yl]formamido}acetamido)acetyl]pyrrolidin-2-yl]formamido}propanoic acid
• Synonyms: Z-Gly-Pro-Gly-Gly-Pro-Ala-OH; Collagenase Substrate

Database IDs

• CAS Number: 13075-38-2
• EC Number: 235-973-2
• MDL Number: MFCD00077021
• Beilstein Number: 6039452
• PubChem SID: 24856714; 162250057
• PubChem CID: 5486160

CALCULATED PROPERTIES

• Acid pKa: 3.802373
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -3.9595609
• LogD (pH = 7.4): -5.5209556
• Log P: -2.259657
• Molar Refractivity: 144.5608 cm^3
• Polarizability: 56.273876 Å^3
• Polar Surface Area: 203.55 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Shipped in: wet ice
• Product Line: BioReagent
• Empirical Formula (Hill Notation): C27H36N6O9