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

• ChemBase ID: 152691
• 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-/m1/s1
• InChIKey: RLDJWBVOZVJJOS-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(benzyloxy)carbonyl]amino}-2-phenylacetic acid
• IUPAC Traditional name: (R)-{[(benzyloxy)carbonyl]amino}(phenyl)acetic acid
• Synonyms: Z-D-phenylglycine; Z-D-Phg-OH; (R)-2-(((Benzyloxy)carbonyl)amino)-2-phenylacetic acid; Z-D-苯甘氨酸

Database IDs

• CAS Number: 17609-52-8
• EC Number: 241-582-8
• MDL Number: MFCD00021703; MFCD00064977
• Beilstein Number: 2879381
• PubChem SID: 24886506; 162246834
• PubChem CID: 87183

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

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (HPLC); 95+%; 97%
• Empirical Formula (Hill Notation): C16H15NO4

DETAILS

Sigma Aldrich - 73113

Packaging
5 g in poly bottle