(2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}propanamido]-3-phenylpropanoic acid

• ChemBase ID: 131651
• Molecular Formular: C20H22N2O5
• Molecular Mass: 370.39908
• Monoisotopic Mass: 370.15287181
• SMILES: C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)NC(=O)OCc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)C)OCc1ccccc1
• InChI: InChI=1S/C20H22N2O5/c1-14(21-20(26)27-13-16-10-6-3-7-11-16)18(23)22-17(19(24)25)12-15-8-4-2-5-9-15/h2-11,14,17H,12-13H2,1H3,(H,21,26)(H,22,23)(H,24,25)/t14-,17-/m0/s1
• InChIKey: BVNXQVWGWUHKMK-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}propanamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}propanamido]-3-phenylpropanoic acid
• Synonyms: Z-Ala-Phe

Database IDs

• CAS Number: 2768-53-8
• EC Number: 220-454-5
• MDL Number: MFCD00020425
• PubChem SID: 162225928
• PubChem CID: 6999126

CALCULATED PROPERTIES

• Acid pKa: 3.7591915
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.9620893
• LogD (pH = 7.4): -0.57694244
• Log P: 2.703707
• Molar Refractivity: 98.0937 cm^3
• Polarizability: 38.299458 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter