2-(2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanamido)acetic acid

• ChemBase ID: 134283
• Molecular Formular: C19H20N2O5
• Molecular Mass: 356.3725
• Monoisotopic Mass: 356.13722175
• SMILES: c1ccc(cc1)CC(C(=O)NCC(=O)O)NC(=O)OCc1ccccc1
• Canonical SMILES: OC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C19H20N2O5/c22-17(23)12-20-18(24)16(11-14-7-3-1-4-8-14)21-19(25)26-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,24)(H,21,25)(H,22,23)
• InChIKey: OEIUAJRTESSOCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanamido)acetic acid
• IUPAC Traditional name: (2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanamido)acetic acid
• Synonyms: Z-Phe-Gly

Database IDs

• CAS Number: 13122-99-1
• EC Number: 236-052-8
• MDL Number: MFCD00037782
• PubChem SID: 162228560; 24892588
• PubChem CID: 98101

CALCULATED PROPERTIES

• Acid pKa: 3.6948447
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.33115536
• LogD (pH = 7.4): -1.1726005
• Log P: 2.1349428
• Molar Refractivity: 93.5998 cm^3
• Polarizability: 36.464752 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

DETAILS

Sigma Aldrich - C3147

Amino Acid Sequence
Z-Phe-Gly