(2S)-3-methyl-2-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamido)butanoic acid

• ChemBase ID: 217159
• Molecular Formular: C22H27NO6
• Molecular Mass: 401.45288
• Monoisotopic Mass: 401.18383759
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C22H27NO6/c1-11(2)19(20(25)26)23-18(24)9-15-12(3)14-8-13-6-7-22(4,5)29-16(13)10-17(14)28-21(15)27/h8,10-11,19H,6-7,9H2,1-5H3,(H,23,24)(H,25,26)/t19-/m0/s1
• InChIKey: BBLOMGSLMFRRBI-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamido)butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-(2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamido)butanoic acid

Database IDs

• PubChem SID: 164273069
• PubChem CID: 8016556

CALCULATED PROPERTIES

• Acid pKa: 3.4510279
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9388386
• LogD (pH = 7.4): -0.41189685
• Log P: 2.9775455
• Molar Refractivity: 106.1779 cm^3
• Polarizability: 41.27495 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds