(2S)-4-methyl-2-{[(2S)-1-({[4-(2-phenyldiazen-1-yl)phenyl]methoxy}carbonyl)pyrrolidin-2-yl]formamido}pentanoic acid

• ChemBase ID: 155927
• Molecular Formular: C25H30N4O5
• Molecular Mass: 466.5295
• Monoisotopic Mass: 466.22162008
• SMILES: CC(C)C[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccc(cc1)/N=N/c1ccccc1
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccc(cc1)/N=N/c1ccccc1)C
• InChI: InChI=1S/C25H30N4O5/c1-17(2)15-21(24(31)32)26-23(30)22-9-6-14-29(22)25(33)34-16-18-10-12-20(13-11-18)28-27-19-7-4-3-5-8-19/h3-5,7-8,10-13,17,21-22H,6,9,14-16H2,1-2H3,(H,26,30)(H,31,32)/t21-,22-/m0/s1
• InChIKey: GDWCICAVNWGMDQ-VXKWHMMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methyl-2-{[(2S)-1-({[4-(2-phenyldiazen-1-yl)phenyl]methoxy}carbonyl)pyrrolidin-2-yl]formamido}pentanoic acid
• IUPAC Traditional name: (2S)-4-methyl-2-{[(2S)-1-({[4-(2-phenyldiazen-1-yl)phenyl]methoxy}carbonyl)pyrrolidin-2-yl]formamido}pentanoic acid
• Synonyms: 4-Phenylazobenzyloxycarbonyl-Pro-Leu-OH; Collagenase Chromophore Substrate Test Substance

Database IDs

• CAS Number: 98640-71-2
• MDL Number: MFCD00077156
• PubChem SID: 162250065
• PubChem CID: 71312240

CALCULATED PROPERTIES

• Acid pKa: 3.8264823
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.303267
• LogD (pH = 7.4): 1.7299525
• Log P: 4.98005
• Molar Refractivity: 129.1564 cm^3
• Polarizability: 48.42758 Å^3
• Polar Surface Area: 120.66 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

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): C25H30N4O5