(2R)-2-{[(tert-butoxy)carbonyl]amino}-3,3-diphenylpropanoic acid

• ChemBase ID: 39002
• Molecular Formular: C20H23NO4
• Molecular Mass: 341.40092
• Monoisotopic Mass: 341.16270822
• SMILES: c1cccc(c1)C([C@H](C(=O)O)NC(=O)OC(C)(C)C)c1ccccc1
• Canonical SMILES: OC(=O)[C@@H](C(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H23NO4/c1-20(2,3)25-19(24)21-17(18(22)23)16(14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13,16-17H,1-3H3,(H,21,24)(H,22,23)/t17-/m1/s1
• InChIKey: TYJDOLCFYZSNQC-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-3,3-diphenylpropanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-3,3-diphenylpropanoic acid
• Synonyms: 3,3-Diphenyl-L-alanine, N-BOC protected; N-(tert-Butoxycarbonyl)-β-phenyl-D-phenylalanine; N-(tert-Butoxycarbonyl)-beta-phenyl-D-phenylalanine; N-Boc-beta-phenyl-D-phenylalanine; Boc-D-3,3-diphenylalanine; (R)-2-((tert-Butoxycarbonyl)amino)-3,3-diphenylpropanoic acid; N-(叔丁氧基羰基)-β-苯基-D-苯基丙氨酸

Database IDs

• CAS Number: 143060-31-5; 117027-46-0; 138662-63-2
• MDL Number: MFCD00191186; MFCD00191187
• PubChem SID: 24872924; 161002309
• PubChem CID: 7019136

CALCULATED PROPERTIES

• Acid pKa: 4.075593
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6314342
• LogD (pH = 7.4): 0.9543684
• Log P: 4.068489
• Molar Refractivity: 94.5559 cm^3
• Polarizability: 37.063004 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 °C (dec.)(lit.); 157°C
• Optical Rotation: [α]20/D -29.5°, c = 1 in ethanol; -30 (c=1 in ethanol)

Safety Information

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

Product Information

• Purity: 95+%; 98%
• Linear Formula: (C6H5)2CHCH[NHCO2C(CH3)3]CO2H

DETAILS

Sigma Aldrich - 494712

Packaging
500 mg in glass bottle