2-[({[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}methyl)(4-methoxyphenyl)amino]acetic acid

• ChemBase ID: 36295
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: N(CC(=O)NCCC1=CCCCC1)(CC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N(CC(=O)O)CC(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C19H26N2O4/c1-25-17-9-7-16(8-10-17)21(14-19(23)24)13-18(22)20-12-11-15-5-3-2-4-6-15/h5,7-10H,2-4,6,11-14H2,1H3,(H,20,22)(H,23,24)
• InChIKey: FQFPUHLFDDIRQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}methyl)(4-methoxyphenyl)amino]acetic acid
• IUPAC Traditional name: [({[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}methyl)(4-methoxyphenyl)amino]acetic acid
• Synonyms: [{2-[(2-Cyclohex-1-en-1-ylethyl)amino]-2-oxoethyl}(4-methoxyphenyl)amino]acetic acid

Database IDs

• MDL Number: MFCD12027584
• PubChem SID: 160999602
• PubChem CID: 25219969

CALCULATED PROPERTIES

• Acid pKa: 3.9974449
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.85970217
• LogD (pH = 7.4): -0.7888965
• Log P: 2.371637
• Molar Refractivity: 97.1109 cm^3
• Polarizability: 36.84711 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false