3-(2-chloroacetamido)-3-(4-methoxyphenyl)propanoic acid

• ChemBase ID: 801308
• Molecular Formular: C12H14ClNO4
• Molecular Mass: 271.69686
• Monoisotopic Mass: 271.06113561
• SMILES: C(=O)(CC(c1ccc(cc1)OC)NC(=O)CCl)O
• Canonical SMILES: ClCC(=O)NC(c1ccc(cc1)OC)CC(=O)O
• InChI: InChI=1S/C12H14ClNO4/c1-18-9-4-2-8(3-5-9)10(6-12(16)17)14-11(15)7-13/h2-5,10H,6-7H2,1H3,(H,14,15)(H,16,17)
• InChIKey: CDNYFJWVPBQOHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloroacetamido)-3-(4-methoxyphenyl)propanoic acid
• IUPAC Traditional name: 3-(2-chloroacetamido)-3-(4-methoxyphenyl)propanoic acid
• Synonyms: 3-[(CHLOROACETYL)AMINO]-3-(4-METHOXYPHENYL)PROPANOIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.1327906
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.31019092
• LogD (pH = 7.4): -2.0057604
• Log P: 1.0722965
• Molar Refractivity: 65.6458 cm^3
• Polarizability: 25.704433 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%