(2S)-2-{[(2H-1,3-benzodioxol-5-yl)carbamoyl]amino}-3-phenylpropanoic acid

• ChemBase ID: 201069
• Molecular Formular: C17H16N2O5
• Molecular Mass: 328.31934
• Monoisotopic Mass: 328.10592162
• SMILES: C(=O)(N[C@H](C(=O)O)Cc1ccccc1)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H16N2O5/c20-16(21)13(8-11-4-2-1-3-5-11)19-17(22)18-12-6-7-14-15(9-12)24-10-23-14/h1-7,9,13H,8,10H2,(H,20,21)(H2,18,19,22)/t13-/m0/s1
• InChIKey: GBJPXJZTSAZHJO-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(2H-1,3-benzodioxol-5-yl)carbamoyl]amino}-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-{[(2H-1,3-benzodioxol-5-yl)carbamoyl]amino}-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164256979
• PubChem CID: 908712

CALCULATED PROPERTIES

• Acid pKa: 3.3168697
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.26055998
• LogD (pH = 7.4): -0.99507904
• Log P: 2.4273942
• Molar Refractivity: 85.4588 cm^3
• Polarizability: 32.652733 Å^3
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds