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

• ChemBase ID: 102120
• Molecular Formular: C17H17NO4
• Molecular Mass: 299.32118
• Monoisotopic Mass: 299.11575803
• SMILES: OC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C17H17NO4/c19-16(20)15(11-13-7-3-1-4-8-13)18-17(21)22-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,18,21)(H,19,20)
• InChIKey: RRONHWAVOYADJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoic acid
• IUPAC Traditional name: carbobenzoxyphenylalanine
• Synonyms: 2-(((Benzyloxy)carbonyl)amino)-3-phenylpropanoic acid; Z-DL-phenylalanine; Z-DL-Phe-OH; N-CBZ-DL-PHENYLALANINE; Z-DL-苯丙氨酸

Database IDs

• CAS Number: 3588-57-6
• EC Number: 222-726-9
• MDL Number: MFCD00063150
• Beilstein Number: 3594516
• PubChem SID: 24890375; 162088044
• PubChem CID: 100081

CALCULATED PROPERTIES

• Acid pKa: 3.8783662
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6136721
• LogD (pH = 7.4): 0.0155921485
• Log P: 3.2402258
• Molar Refractivity: 80.7963 cm^3
• Polarizability: 31.54406 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0%; 95+%
• Empirical Formula (Hill Notation): C17H17NO4

DETAILS

MP Biomedicals - 02100228

Crystalline

Sigma Aldrich - 97005

Packaging
5 g in poly bottle