1-acetamido-3-(propan-2-yl)-3,4-dihydronaphthalene-2-carboxylic acid

• ChemBase ID: 181547
• Molecular Formular: C16H19NO3
• Molecular Mass: 273.32696
• Monoisotopic Mass: 273.13649347
• SMILES: C1(=C(c2c(CC1C(C)C)cccc2)NC(=O)C)C(=O)O
• Canonical SMILES: CC(=O)NC1=C(C(=O)O)C(Cc2c1cccc2)C(C)C
• InChI: InChI=1S/C16H19NO3/c1-9(2)13-8-11-6-4-5-7-12(11)15(17-10(3)18)14(13)16(19)20/h4-7,9,13H,8H2,1-3H3,(H,17,18)(H,19,20)
• InChIKey: HRUHVJYBEVXJEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetamido-3-(propan-2-yl)-3,4-dihydronaphthalene-2-carboxylic acid
• IUPAC Traditional name: 1-acetamido-3-isopropyl-3,4-dihydronaphthalene-2-carboxylic acid

Database IDs

• PubChem SID: 164237457
• PubChem CID: 3480033

CALCULATED PROPERTIES

• Acid pKa: 3.4843926
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.021383462
• LogD (pH = 7.4): -1.3519303
• Log P: 2.0280578
• Molar Refractivity: 77.3478 cm^3
• Polarizability: 29.48396 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds