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

• ChemBase ID: 36296
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: N(CC(=O)NCC1CCCCC1)(CC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N(CC(=O)O)CC(=O)NCC1CCCCC1
• InChI: InChI=1S/C18H26N2O4/c1-24-16-9-7-15(8-10-16)20(13-18(22)23)12-17(21)19-11-14-5-3-2-4-6-14/h7-10,14H,2-6,11-13H2,1H3,(H,19,21)(H,22,23)
• InChIKey: RRTBQASHSMHCEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(cyclohexylmethyl)carbamoyl]methyl}(4-methoxyphenyl)amino)acetic acid
• IUPAC Traditional name: {[(cyclohexylmethylcarbamoyl)methyl](4-methoxyphenyl)amino}acetic acid
• Synonyms: [{2-[(Cyclohexylmethyl)amino]-2-oxoethyl}-(4-methoxyphenyl)amino]acetic acid

Database IDs

• MDL Number: MFCD12027585
• PubChem SID: 160999603
• PubChem CID: 25219970

CALCULATED PROPERTIES

• Acid pKa: 4.040617
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9400748
• LogD (pH = 7.4): -0.72470963
• Log P: 2.4106019
• Molar Refractivity: 91.5829 cm^3
• Polarizability: 35.255962 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