1-(2-{[(benzyloxy)carbonyl]amino}-3-methylpentanoyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 133926
• Molecular Formular: C19H26N2O5
• Molecular Mass: 362.42014
• Monoisotopic Mass: 362.18417194
• SMILES: CCC(C)C(C(=O)N1CCCC1C(=O)O)NC(=O)OCc1ccccc1
• Canonical SMILES: CCC(C(C(=O)N1CCCC1C(=O)O)NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C19H26N2O5/c1-3-13(2)16(17(22)21-11-7-10-15(21)18(23)24)20-19(25)26-12-14-8-5-4-6-9-14/h4-6,8-9,13,15-16H,3,7,10-12H2,1-2H3,(H,20,25)(H,23,24)
• InChIKey: ABVHKUUPJNVPLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[(benzyloxy)carbonyl]amino}-3-methylpentanoyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(2-{[(benzyloxy)carbonyl]amino}-3-methylpentanoyl)pyrrolidine-2-carboxylic acid
• Synonyms: Z-Ile-Pro

Database IDs

• CAS Number: 13211-37-5
• MDL Number: MFCD00037330
• PubChem SID: 162228203; 24892481
• PubChem CID: 333332

CALCULATED PROPERTIES

• Acid pKa: 3.836943
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9855865
• LogD (pH = 7.4): -0.5929167
• Log P: 2.65211
• Molar Refractivity: 94.7604 cm^3
• Polarizability: 37.207684 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C