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

• ChemBase ID: 152731
• Molecular Formular: C16H15NO4
• Molecular Mass: 285.2946
• Monoisotopic Mass: 285.10010797
• SMILES: c1ccc(cc1)COC(=O)N[C@@H](c1ccccc1)C(=O)O
• Canonical SMILES: O=C(N[C@@H](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)/t14-/m0/s1
• InChIKey: RLDJWBVOZVJJOS-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(benzyloxy)carbonyl]amino}-2-phenylacetic acid
• IUPAC Traditional name: (S)-{[(benzyloxy)carbonyl]amino}(phenyl)acetic acid
• Synonyms: (S)-2-(Benzyloxycarbonylamino)-2-phenylacetic acid; Z-Phg-OH; N-Benzyloxycarbonyl-L-phenylglycine; Z-L-phenylglycine; Z-Phg-OH; Z-L-苯甘氨酸

Database IDs

• CAS Number: 53990-33-3
• MDL Number: MFCD00077033
• Beilstein Number: 4703006
• PubChem SID: 162246874; 24886412
• PubChem CID: 819214

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

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (HPLC); 95+%; 98%
• Empirical Formula (Hill Notation): C16H15NO4

DETAILS

Sigma Aldrich - 72517

Packaging
5 g in poly bottle