2-[3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]hexanoic acid

• ChemBase ID: 202166
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NC(C(=O)O)CCCC
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C19H23NO6/c1-3-4-5-15(18(23)24)20-17(22)9-8-14-11(2)13-7-6-12(21)10-16(13)26-19(14)25/h6-7,10,15,21H,3-5,8-9H2,1-2H3,(H,20,22)(H,23,24)
• InChIKey: ZXOHMCLAHRPJCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]hexanoic acid
• IUPAC Traditional name: 2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamido]hexanoic acid

Database IDs

• PubChem SID: 164258076
• PubChem CID: 5899706

CALCULATED PROPERTIES

• Acid pKa: 3.6513617
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.77071476
• LogD (pH = 7.4): -0.8570093
• Log P: 2.6187756
• Molar Refractivity: 94.0594 cm^3
• Polarizability: 36.50039 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds