methyl 2-carbamoyl-3-phenylpropanoate

• ChemBase ID: 147423
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: COC(=O)C(Cc1ccccc1)C(=O)N
• Canonical SMILES: COC(=O)C(C(=O)N)Cc1ccccc1
• InChI: InChI=1S/C11H13NO3/c1-15-11(14)9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H2,12,13)
• InChIKey: MBGQTVLDUWAMMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-carbamoyl-3-phenylpropanoate
• IUPAC Traditional name: methyl 2-carbamoyl-3-phenylpropanoate
• Synonyms: Benzylmalonic acid methyl ester monoamide; Methyl 2-benzylmalonamate; 苄基丙二酸甲酯单酰胺; 甲基 2-苄基丙二酰胺

Database IDs

• CAS Number: 57355-27-8
• MDL Number: MFCD00008020
• PubChem SID: 162241611
• PubChem CID: 93642

CALCULATED PROPERTIES

• Acid pKa: 15.872111
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1291931
• LogD (pH = 7.4): 1.1291931
• Log P: 1.1291931
• Molar Refractivity: 54.8496 cm^3
• Polarizability: 21.522562 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C11H13NO3