3-[(4-cyclohexaneamido-2,5-dimethoxyphenyl)carbamoyl]propanoic acid

• ChemBase ID: 30290
• Molecular Formular: C19H26N2O6
• Molecular Mass: 378.41954
• Monoisotopic Mass: 378.17908656
• SMILES: c1(NC(=O)C2CCCCC2)cc(c(cc1OC)NC(=O)CCC(=O)O)OC
• Canonical SMILES: COc1cc(NC(=O)C2CCCCC2)c(cc1NC(=O)CCC(=O)O)OC
• InChI: InChI=1S/C19H26N2O6/c1-26-15-11-14(21-19(25)12-6-4-3-5-7-12)16(27-2)10-13(15)20-17(22)8-9-18(23)24/h10-12H,3-9H2,1-2H3,(H,20,22)(H,21,25)(H,23,24)
• InChIKey: YPTWLOYLSBVFCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-cyclohexaneamido-2,5-dimethoxyphenyl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(4-cyclohexaneamido-2,5-dimethoxyphenyl)carbamoyl]propanoic acid
• Synonyms: N-[4-(Cyclohexanecarbonyl-amino)-2,5-dimethoxy-phenyl]-succinamic acid

Database IDs

• MDL Number: MFCD08690170
• PubChem SID: 160993597
• PubChem CID: 18524505

CALCULATED PROPERTIES

• Acid pKa: 3.469769
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.050969824
• LogD (pH = 7.4): -1.3125173
• Log P: 2.071689
• Molar Refractivity: 100.8059 cm^3
• Polarizability: 37.88837 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false