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

• ChemBase ID: 39263
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: c1cccc(c1)C(CC(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(c1ccccc1)CC(=O)O
• InChI: InChI=1S/C14H19NO4/c1-14(2,3)19-13(18)15-11(9-12(16)17)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: JTNQFJPZRTURSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]-3-phenylpropanoic acid
• Synonyms: 3-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoic acid; N-Boc-DL-beta-phenylalanine; Boc-DL-beta-Phe-OH; 3-(Boc-amino)-3-phenylpropionic acid; Boc-3-amino-3-phenylpropionic acid; 3-(Boc-氨基)-3-苯基丙酸

Database IDs

• CAS Number: 14676-01-8
• EC Number: 000-000-0
• MDL Number: MFCD02090695
• Beilstein Number: 2867023
• PubChem SID: 161002570
• PubChem CID: 2756815

CALCULATED PROPERTIES

• Acid pKa: 4.4884467
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3152822
• LogD (pH = 7.4): -0.4524257
• Log P: 2.3658748
• Molar Refractivity: 69.8586 cm^3
• Polarizability: 27.496412 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C; 142-144°C dec.
• Hydrophobicity(logP): 2.431

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 95%; 97%