3-{[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]carbamoyl}propanoic acid

• ChemBase ID: 187587
• Molecular Formular: C19H27NO4
• Molecular Mass: 333.42198
• Monoisotopic Mass: 333.19400835
• SMILES: C1(CC(OCC1)(C)C)(c1ccccc1)CCNC(=O)CCC(=O)O
• Canonical SMILES: O=C(CCC(=O)O)NCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C19H27NO4/c1-18(2)14-19(11-13-24-18,15-6-4-3-5-7-15)10-12-20-16(21)8-9-17(22)23/h3-7H,8-14H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: LRLCVRAFFOKFPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]carbamoyl}propanoic acid

Database IDs

• PubChem SID: 164243497
• PubChem CID: 3145035

CALCULATED PROPERTIES

• Acid pKa: 4.22279
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6405116
• LogD (pH = 7.4): -1.0801677
• Log P: 1.9376551
• Molar Refractivity: 91.8545 cm^3
• Polarizability: 35.958366 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds