2-{[(cyclopropylcarbamoyl)methyl](4-methoxyphenyl)amino}acetic acid

• ChemBase ID: 36301
• Molecular Formular: C14H18N2O4
• Molecular Mass: 278.30372
• Monoisotopic Mass: 278.12665707
• SMILES: N(CC(=O)NC1CC1)(CC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N(CC(=O)NC1CC1)CC(=O)O
• InChI: InChI=1S/C14H18N2O4/c1-20-12-6-4-11(5-7-12)16(9-14(18)19)8-13(17)15-10-2-3-10/h4-7,10H,2-3,8-9H2,1H3,(H,15,17)(H,18,19)
• InChIKey: VFZYLEHZFUUAMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(cyclopropylcarbamoyl)methyl](4-methoxyphenyl)amino}acetic acid
• IUPAC Traditional name: {[(cyclopropylcarbamoyl)methyl](4-methoxyphenyl)amino}acetic acid
• Synonyms: [[2-(Cyclopropylamino)-2-oxoethyl]-(4-methoxyphenyl)amino]acetic acid

Database IDs

• MDL Number: MFCD12027590
• PubChem SID: 160999608
• PubChem CID: 25219975

CALCULATED PROPERTIES

• Acid pKa: 4.074113
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.67658734
• LogD (pH = 7.4): -2.3531482
• Log P: 0.761883
• Molar Refractivity: 73.0491 cm^3
• Polarizability: 27.923792 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false