2-[({[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}methyl)(phenyl)amino]acetic acid

• ChemBase ID: 36337
• Molecular Formular: C18H24N2O3
• Molecular Mass: 316.39476
• Monoisotopic Mass: 316.17869264
• SMILES: N(CC(=O)NCCC1=CCCCC1)(CC(=O)O)c1ccccc1
• Canonical SMILES: O=C(CN(c1ccccc1)CC(=O)O)NCCC1=CCCCC1
• InChI: InChI=1S/C18H24N2O3/c21-17(19-12-11-15-7-3-1-4-8-15)13-20(14-18(22)23)16-9-5-2-6-10-16/h2,5-7,9-10H,1,3-4,8,11-14H2,(H,19,21)(H,22,23)
• InChIKey: IASXWVGPMGMZES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}methyl)(phenyl)amino]acetic acid
• IUPAC Traditional name: [({[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}methyl)(phenyl)amino]acetic acid
• Synonyms: [{2-[(2-Cyclohex-1-en-1-ylethyl)amino]-2-oxoethyl}(phenyl)amino]acetic acid

Database IDs

• MDL Number: MFCD12027626
• PubChem SID: 160999644
• PubChem CID: 25220010

CALCULATED PROPERTIES

• Acid pKa: 4.2132025
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.22311
• LogD (pH = 7.4): -0.49512145
• Log P: 2.5293086
• Molar Refractivity: 90.6477 cm^3
• Polarizability: 34.318794 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false