2-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}pentanoic acid

• ChemBase ID: 201434
• Molecular Formular: C22H29NO6
• Molecular Mass: 403.46876
• Monoisotopic Mass: 403.19948765
• SMILES: c12c(c(cc(=O)o2)CCCC)ccc(c1C)OC(C(=O)NC(C(=O)O)CCC)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)NC(C(=O)O)CCC)C
• InChI: InChI=1S/C22H29NO6/c1-5-7-9-15-12-19(24)29-20-13(3)18(11-10-16(15)20)28-14(4)21(25)23-17(8-6-2)22(26)27/h10-12,14,17H,5-9H2,1-4H3,(H,23,25)(H,26,27)
• InChIKey: MDBZMHWWCZQWBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}pentanoic acid
• IUPAC Traditional name: 2-{2-[(4-butyl-8-methyl-2-oxochromen-7-yl)oxy]propanamido}pentanoic acid

Database IDs

• PubChem SID: 164257344
• PubChem CID: 3761131

CALCULATED PROPERTIES

• Acid pKa: 3.541276
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2975712
• LogD (pH = 7.4): 0.88688624
• Log P: 4.24953
• Molar Refractivity: 108.1389 cm^3
• Polarizability: 41.99562 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds