3-[(2-carboxyethyl)(phenyl)amino]propanoic acid

• ChemBase ID: 120407
• Molecular Formular: C12H15NO4
• Molecular Mass: 237.2518
• Monoisotopic Mass: 237.10010797
• SMILES: C(C(=O)O)CN(CCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CCN(c1ccccc1)CCC(=O)O
• InChI: InChI=1S/C12H15NO4/c14-11(15)6-8-13(9-7-12(16)17)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,14,15)(H,16,17)
• InChIKey: DVHDYXZJJHYSPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-carboxyethyl)(phenyl)amino]propanoic acid
• IUPAC Traditional name: 3-[(2-carboxyethyl)(phenyl)amino]propanoic acid
• Synonyms: 3,3'-(phenylazanediyl)dipropanoic acid

Database IDs

• PubChem SID: 162214760
• PubChem CID: 658627

CALCULATED PROPERTIES

• Acid pKa: 3.2928126
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8670865
• LogD (pH = 7.4): -4.0620923
• Log P: 0.45873186
• Molar Refractivity: 62.0546 cm^3
• Polarizability: 23.596624 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true