2-[(1H-isoindol-3-yl)amino]-3-phenylpropanoic acid

• ChemBase ID: 183936
• Molecular Formular: C17H16N2O2
• Molecular Mass: 280.32114
• Monoisotopic Mass: 280.12117776
• SMILES: C1(=NCc2c1cccc2)NC(C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)C(NC1=NCc2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C17H16N2O2/c20-17(21)15(10-12-6-2-1-3-7-12)19-16-14-9-5-4-8-13(14)11-18-16/h1-9,15H,10-11H2,(H,18,19)(H,20,21)
• InChIKey: VLSRNGOXGLMEBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1H-isoindol-3-yl)amino]-3-phenylpropanoic acid
• IUPAC Traditional name: 2-(3H-isoindol-1-ylamino)-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164239846
• PubChem CID: 4233498

CALCULATED PROPERTIES

• Acid pKa: 2.8398852
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.22588913
• LogD (pH = 7.4): 0.14642102
• Log P: 0.22496644
• Molar Refractivity: 80.739 cm^3
• Polarizability: 30.754652 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds