3-[(2,4-dimethylphenyl)carbamoyl]-3-(oxolan-2-yl)propanoic acid

• ChemBase ID: 207930
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: C(=O)(C(CC(=O)O)C1OCCC1)Nc1c(cc(cc1)C)C
• Canonical SMILES: OC(=O)CC(C(=O)Nc1ccc(cc1C)C)C1CCCO1
• InChI: InChI=1S/C16H21NO4/c1-10-5-6-13(11(2)8-10)17-16(20)12(9-15(18)19)14-4-3-7-21-14/h5-6,8,12,14H,3-4,7,9H2,1-2H3,(H,17,20)(H,18,19)
• InChIKey: LAZSVNWGHQPGDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,4-dimethylphenyl)carbamoyl]-3-(oxolan-2-yl)propanoic acid
• IUPAC Traditional name: 3-[(2,4-dimethylphenyl)carbamoyl]-3-(oxolan-2-yl)propanoic acid

Database IDs

• PubChem SID: 164263840
• PubChem CID: 3736983

CALCULATED PROPERTIES

• Acid pKa: 4.3041563
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2129139
• LogD (pH = 7.4): -0.52639574
• Log P: 2.4335678
• Molar Refractivity: 80.2083 cm^3
• Polarizability: 30.288776 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds