methyl (2R)-2-{[(2H-1,3-benzodioxol-5-yl)carbamoyl]amino}-3-phenylpropanoate

• ChemBase ID: 119673
• Molecular Formular: C18H18N2O5
• Molecular Mass: 342.34592
• Monoisotopic Mass: 342.12157169
• SMILES: C(=O)(N[C@@H](C(=O)OC)Cc1ccccc1)Nc1cc2c(OCO2)cc1
• Canonical SMILES: COC(=O)[C@@H](Cc1ccccc1)NC(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H18N2O5/c1-23-17(21)14(9-12-5-3-2-4-6-12)20-18(22)19-13-7-8-15-16(10-13)25-11-24-15/h2-8,10,14H,9,11H2,1H3,(H2,19,20,22)/t14-/m1/s1
• InChIKey: TVECFPSQVODOOV-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-{[(2H-1,3-benzodioxol-5-yl)carbamoyl]amino}-3-phenylpropanoate
• IUPAC Traditional name: methyl (2R)-2-{[(2H-1,3-benzodioxol-5-yl)carbamoyl]amino}-3-phenylpropanoate
• Synonyms: (R)-methyl 2-(3-(benzo[d][1,3]dioxol-5-yl)ureido)-3-phenylpropanoate

Database IDs

• PubChem SID: 162107877
• PubChem CID: 906977

CALCULATED PROPERTIES

• Acid pKa: 13.555873
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5732882
• LogD (pH = 7.4): 2.573288
• Log P: 2.5732882
• Molar Refractivity: 90.2279 cm^3
• Polarizability: 34.729984 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds