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

• ChemBase ID: 58908
• Molecular Formular: C16H15NO4
• Molecular Mass: 285.2946
• Monoisotopic Mass: 285.10010797
• SMILES: C(=O)(O)C(NC(=O)OCc1ccccc1)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C16H15NO4/c18-15(19)14(13-9-5-2-6-10-13)17-16(20)21-11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,17,20)(H,18,19)
• InChIKey: RLDJWBVOZVJJOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(benzyloxy)carbonyl]amino}-2-phenylacetic acid
• IUPAC Traditional name: {[(benzyloxy)carbonyl]amino}(phenyl)acetic acid
• Synonyms: {[(Benzyloxy)carbonyl]amino}(phenyl)acetic acid; 2-{[(benzyloxy)carbonyl]amino}-2-phenylacetic acid

Database IDs

• CAS Number: 17609-52-8
• MDL Number: MFCD00064977
• PubChem SID: 162063671
• PubChem CID: 98996

CALCULATED PROPERTIES

• Acid pKa: 3.719263
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1713688
• LogD (pH = 7.4): -0.34604526
• Log P: 2.9515648
• Molar Refractivity: 76.0413 cm^3
• Polarizability: 29.702818 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 2.055

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%