2-[(3-chloro-1,4-dioxo-1,4-dihydronaphthalen-2-yl)amino]-4-methylpentanoic acid

• ChemBase ID: 191580
• Molecular Formular: C16H16ClNO4
• Molecular Mass: 321.75554
• Monoisotopic Mass: 321.07678568
• SMILES: C1(=C(C(=O)c2c(C1=O)cccc2)Cl)NC(C(=O)O)CC(C)C
• Canonical SMILES: CC(CC(C(=O)O)NC1=C(Cl)C(=O)c2c(C1=O)cccc2)C
• InChI: InChI=1S/C16H16ClNO4/c1-8(2)7-11(16(21)22)18-13-12(17)14(19)9-5-3-4-6-10(9)15(13)20/h3-6,8,11,18H,7H2,1-2H3,(H,21,22)
• InChIKey: FOQCZPYGTIULFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-chloro-1,4-dioxo-1,4-dihydronaphthalen-2-yl)amino]-4-methylpentanoic acid
• IUPAC Traditional name: 2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-4-methylpentanoic acid

Database IDs

• PubChem SID: 164247490
• PubChem CID: 3404350

CALCULATED PROPERTIES

• Acid pKa: 3.722035
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.683352
• LogD (pH = 7.4): -0.8355915
• Log P: 2.4608698
• Molar Refractivity: 83.6261 cm^3
• Polarizability: 31.438643 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds