methyl 2-(phenylformamido)propanoate

• ChemBase ID: 132620
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: CC(C(=O)OC)NC(=O)c1ccccc1
• Canonical SMILES: COC(=O)C(NC(=O)c1ccccc1)C
• InChI: InChI=1S/C11H13NO3/c1-8(11(14)15-2)12-10(13)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,12,13)
• InChIKey: QRDFLIILGVFYCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(phenylformamido)propanoate
• IUPAC Traditional name: methyl 2-(phenylformamido)propanoate
• Synonyms: N-Benzoyl-L-alanine methyl ester

Database IDs

• CAS Number: 7244-67-9
• EC Number: 230-649-7
• MDL Number: MFCD00025871
• PubChem SID: 162226897; 24891711
• PubChem CID: 23671

CALCULATED PROPERTIES

• Acid pKa: 15.029722
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2402037
• LogD (pH = 7.4): 1.2402037
• Log P: 1.2402037
• Molar Refractivity: 55.3807 cm^3
• Polarizability: 21.311224 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C