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

• ChemBase ID: 36302
• Molecular Formular: C15H20N2O4
• Molecular Mass: 292.3303
• Monoisotopic Mass: 292.14230713
• SMILES: N(CC(=O)NCC1CC1)(CC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N(CC(=O)NCC1CC1)CC(=O)O
• InChI: InChI=1S/C15H20N2O4/c1-21-13-6-4-12(5-7-13)17(10-15(19)20)9-14(18)16-8-11-2-3-11/h4-7,11H,2-3,8-10H2,1H3,(H,16,18)(H,19,20)
• InChIKey: NEFMLINNVCBWIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(cyclopropylmethyl)carbamoyl]methyl}(4-methoxyphenyl)amino)acetic acid
• IUPAC Traditional name: {[(cyclopropylmethylcarbamoyl)methyl](4-methoxyphenyl)amino}acetic acid
• Synonyms: [{2-[(Cyclopropylmethyl)amino]-2-oxoethyl}-(4-methoxyphenyl)amino]acetic acid

Database IDs

• MDL Number: MFCD12027591
• PubChem SID: 160999609
• PubChem CID: 25219976

CALCULATED PROPERTIES

• Acid pKa: 4.135273
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3032283
• LogD (pH = 7.4): -1.9995396
• Log P: 1.0768957
• Molar Refractivity: 77.7799 cm^3
• Polarizability: 29.75468 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false