methyl (2R)-3-(4-aminophenyl)-2-{[(tert-butoxy)carbonyl]amino}propanoate

• ChemBase ID: 159863
• Molecular Formular: C15H22N2O4
• Molecular Mass: 294.34618
• Monoisotopic Mass: 294.15795719
• SMILES: c1cc(ccc1C[C@H](C(=O)OC)NC(=O)OC(C)(C)C)N
• Canonical SMILES: COC(=O)[C@@H](Cc1ccc(cc1)N)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H22N2O4/c1-15(2,3)21-14(19)17-12(13(18)20-4)9-10-5-7-11(16)8-6-10/h5-8,12H,9,16H2,1-4H3,(H,17,19)/t12-/m1/s1
• InChIKey: UUSXEIQYCSXKPN-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-3-(4-aminophenyl)-2-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC Traditional name: methyl (2R)-3-(4-aminophenyl)-2-[(tert-butoxycarbonyl)amino]propanoate
• Synonyms: 4-Amino-N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanine Methyl Ester; Methyl (2S)-3-(4-aminophenyl)-2-[(tert-butoxycarbonyl)amino]propanoate; 4-Amino-N-(tert-butoxycarbonyl)-L-phenylalanine Methyl Ester

Database IDs

• CAS Number: 65615-90-9
• PubChem SID: 162253998
• PubChem CID: 71313165

CALCULATED PROPERTIES

• Acid pKa: 13.539292
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8663061
• LogD (pH = 7.4): 1.8864176
• Log P: 1.8866805
• Molar Refractivity: 79.4588 cm^3
• Polarizability: 30.734592 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Brown Solid
• Melting Point: 67-69°C

Safety Information

• Storage Condition: Refrigerator