(2S)-2-{2-[(3-hexyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}butanedioic acid

• ChemBase ID: 204223
• Molecular Formular: C23H29NO8
• Molecular Mass: 447.47826
• Monoisotopic Mass: 447.18931689
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)N[C@@H](CC(=O)O)C(=O)O)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)N[C@H](C(=O)O)CC(=O)O
• InChI: InChI=1S/C23H29NO8/c1-4-5-6-7-8-16-13(2)15-9-10-18(14(3)21(15)32-23(16)30)31-12-19(25)24-17(22(28)29)11-20(26)27/h9-10,17H,4-8,11-12H2,1-3H3,(H,24,25)(H,26,27)(H,28,29)/t17-/m0/s1
• InChIKey: DEQQLBLPCLYGMH-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(3-hexyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}butanedioic acid
• IUPAC Traditional name: (2S)-2-{2-[(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]acetamido}butanedioic acid

Database IDs

• PubChem SID: 164260133
• PubChem CID: 16401089

CALCULATED PROPERTIES

• Acid pKa: 3.1098988
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.2603125
• LogD (pH = 7.4): -2.6158395
• Log P: 3.3565505
• Molar Refractivity: 114.1145 cm^3
• Polarizability: 44.428677 Å^3
• Polar Surface Area: 139.23 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds