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

• ChemBase ID: 207734
• Molecular Formular: C21H25NO8
• Molecular Mass: 419.4251
• Monoisotopic Mass: 419.15801677
• SMILES: c12c(c(cc(=O)o2)CCCC)ccc(c1C)OC(C(=O)N[C@@H](CC(=O)O)C(=O)O)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)N[C@H](C(=O)O)CC(=O)O)C
• InChI: InChI=1S/C21H25NO8/c1-4-5-6-13-9-18(25)30-19-11(2)16(8-7-14(13)19)29-12(3)20(26)22-15(21(27)28)10-17(23)24/h7-9,12,15H,4-6,10H2,1-3H3,(H,22,26)(H,23,24)(H,27,28)/t12?,15-/m0/s1
• InChIKey: HFQPJSWAWCUYGF-CVRLYYSRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263644
• PubChem CID: 16401910

CALCULATED PROPERTIES

• Acid pKa: 3.1974711
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.29430217
• LogD (pH = 7.4): -3.2268846
• Log P: 2.640627
• Molar Refractivity: 105.0493 cm^3
• Polarizability: 40.774845 Å^3
• Polar Surface Area: 139.23 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds