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

• ChemBase ID: 254376
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: C(=O)(NC(C(=O)O)Cc1ccccc1)OC(C)(C)C
• Canonical SMILES: OC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H19NO4/c1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: ZYJPUMXJBDHSIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoic acid
• Synonyms: Boc-DL-Phenylalanine; Boc-D-Phe-OH; N-(tert-Butoxycarbonyl)-D-phenylalanine; N-Boc-D-phenylalanine; 2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoic acid; Boc-Phe-OH; N-(tert-Butoxycarbonyl)-L-phenylalanine; N-Boc-L-phenylalanine; N-Boc-D-苯丙氨酸; N-叔-丁氧羰基 -L-苯丙氨酸

Database IDs

• CAS Number: 4530-18-1; 13734-34-4; 18942-49-9
• EC Number: 237-305-5
• MDL Number: MFCD00558969; MFCD00002663; MFCD00063149
• Beilstein Number: 3593396; 2219729
• PubChem SID: 164310286
• PubChem CID: 269698

CALCULATED PROPERTIES

• Acid pKa: 4.0592823
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1170568
• LogD (pH = 7.4): -0.5543741
• Log P: 2.5697124
• Molar Refractivity: 69.9893 cm^3
• Polarizability: 27.498814 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C; 84-88°C; 85-88°C
• Optical Rotation: +25 (c=1 in ethanol); -24 (c=1 in ethanol)
• Hydrophobicity(logP): 2.59

Safety Information

• TSCA Listed: 否; 是

Product Information

• Purity: 95%; 95+%; 98%; 99%