2-[(methoxycarbonyl)amino]-3-phenylpropanoic acid

• ChemBase ID: 264236
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: C(=O)(NC(C(=O)O)Cc1ccccc1)OC
• Canonical SMILES: COC(=O)NC(C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C11H13NO4/c1-16-11(15)12-9(10(13)14)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,12,15)(H,13,14)
• InChIKey: QGICDLYPUUZBIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(methoxycarbonyl)amino]-3-phenylpropanoic acid
• IUPAC Traditional name: 2-[(methoxycarbonyl)amino]-3-phenylpropanoic acid
• Synonyms: 2-[(methoxycarbonyl)amino]-3-phenylpropanoic acid

Database IDs

• MDL Number: MFCD11128982
• PubChem SID: 164320146
• PubChem CID: 11790810

CALCULATED PROPERTIES

• Acid pKa: 3.8604162
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.12811661
• LogD (pH = 7.4): -1.7178389
• Log P: 1.5157528
• Molar Refractivity: 56.1837 cm^3
• Polarizability: 22.00492 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 1.353

Product Information

• Purity: 95%