2-({1-[(benzyloxy)carbonyl]pyrrolidin-2-yl}formamido)-3-phenylpropanoic acid

• ChemBase ID: 133109
• Molecular Formular: C22H24N2O5
• Molecular Mass: 396.43636
• Monoisotopic Mass: 396.16852188
• SMILES: c1ccc(cc1)CC(C(=O)O)NC(=O)C1CCCN1C(=O)OCc1ccccc1
• Canonical SMILES: OC(=O)C(NC(=O)C1CCCN1C(=O)OCc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C22H24N2O5/c25-20(23-18(21(26)27)14-16-8-3-1-4-9-16)19-12-7-13-24(19)22(28)29-15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,23,25)(H,26,27)
• InChIKey: GMUYSWQSSRROPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1-[(benzyloxy)carbonyl]pyrrolidin-2-yl}formamido)-3-phenylpropanoic acid
• IUPAC Traditional name: 2-({1-[(benzyloxy)carbonyl]pyrrolidin-2-yl}formamido)-3-phenylpropanoic acid
• Synonyms: Z-Pro-Phe

Database IDs

• CAS Number: 17350-17-3
• EC Number: 241-374-7
• MDL Number: MFCD00037327
• PubChem SID: 162227386; 24892987
• PubChem CID: 86551

CALCULATED PROPERTIES

• Acid pKa: 3.7751982
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2502192
• LogD (pH = 7.4): -0.2972246
• Log P: 2.9763725
• Molar Refractivity: 105.7828 cm^3
• Polarizability: 41.250553 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

Product Information

• Description: Conformers & Diastereomers
• Classification: Rare Derivatives of Natural Compounds

DETAILS

Sigma Aldrich - C7772

Amino Acid Sequence
Z-Pro-Phe