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

• ChemBase ID: 198926
• Molecular Formular: C18H18N2O5
• Molecular Mass: 342.34592
• Monoisotopic Mass: 342.12157169
• SMILES: C(=O)(N[C@H](C(=O)O)Cc1ccccc1)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H18N2O5/c21-17(22)14(8-12-4-2-1-3-5-12)20-18(23)19-10-13-6-7-15-16(9-13)25-11-24-15/h1-7,9,14H,8,10-11H2,(H,21,22)(H2,19,20,23)/t14-/m0/s1
• InChIKey: KLNRMQTVVCFJFN-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254836
• PubChem CID: 907907

CALCULATED PROPERTIES

• Acid pKa: 3.5659866
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.20614477
• LogD (pH = 7.4): -1.2203102
• Log P: 2.1342988
• Molar Refractivity: 88.513 cm^3
• Polarizability: 34.493717 Å^3
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds