3-({2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl}carbamoyl)propanoic acid

• ChemBase ID: 189142
• Molecular Formular: C21H31NO4
• Molecular Mass: 361.47514
• Monoisotopic Mass: 361.22530848
• SMILES: C1(c2ccc(cc2)C)(CC(OCC1)(CC)C)CCNC(=O)CCC(=O)O
• Canonical SMILES: CCC1(C)OCCC(C1)(CCNC(=O)CCC(=O)O)c1ccc(cc1)C
• InChI: InChI=1S/C21H31NO4/c1-4-20(3)15-21(12-14-26-20,17-7-5-16(2)6-8-17)11-13-22-18(23)9-10-19(24)25/h5-8H,4,9-15H2,1-3H3,(H,22,23)(H,24,25)
• InChIKey: JBKSUNPCAFGEPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl}carbamoyl)propanoic acid
• IUPAC Traditional name: 3-({2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl}carbamoyl)propanoic acid

Database IDs

• PubChem SID: 164245052
• PubChem CID: 3530012

CALCULATED PROPERTIES

• Acid pKa: 4.2400947
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.692781
• LogD (pH = 7.4): -0.03218168
• Log P: 2.9735987
• Molar Refractivity: 101.4197 cm^3
• Polarizability: 39.559357 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Isomers
• Classification: Derivatives & analogs of Natural Compounds