3-{[(4-methoxyphenyl)carbamoyl]amino}propanoic acid

• ChemBase ID: 253176
• Molecular Formular: C11H14N2O4
• Molecular Mass: 238.23986
• Monoisotopic Mass: 238.09535694
• SMILES: C(=O)(Nc1ccc(cc1)OC)NCCC(=O)O
• Canonical SMILES: COc1ccc(cc1)NC(=O)NCCC(=O)O
• InChI: InChI=1S/C11H14N2O4/c1-17-9-4-2-8(3-5-9)13-11(16)12-7-6-10(14)15/h2-5H,6-7H2,1H3,(H,14,15)(H2,12,13,16)
• InChIKey: VAFJIQCKUUZDPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-methoxyphenyl)carbamoyl]amino}propanoic acid
• IUPAC Traditional name: 3-{[(4-methoxyphenyl)carbamoyl]amino}propanoic acid
• Synonyms: 3-({[(4-methoxyphenyl)amino]carbonyl}amino)propanoic acid

Database IDs

• MDL Number: MFCD08729235
• PubChem SID: 164309086
• PubChem CID: 16227672

CALCULATED PROPERTIES

• Acid pKa: 3.9703686
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.87953895
• LogD (pH = 7.4): -2.517407
• Log P: 0.6584115
• Molar Refractivity: 61.7416 cm^3
• Polarizability: 23.136604 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 1.002

Product Information

• Purity: 95%