(2S,3R)-3-methyl-2-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)pentanoic acid

• ChemBase ID: 201431
• Molecular Formular: C22H25NO6
• Molecular Mass: 399.437
• Monoisotopic Mass: 399.16818753
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)[C@@H](CC)C)C)cc1c(c2C)occ1C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)C
• InChI: InChI=1S/C22H25NO6/c1-6-10(2)18(21(25)26)23-17(24)8-16-12(4)15-7-14-11(3)9-28-19(14)13(5)20(15)29-22(16)27/h7,9-10,18H,6,8H2,1-5H3,(H,23,24)(H,25,26)/t10-,18+/m1/s1
• InChIKey: UKPUTZQLKIBXPJ-MGNBDDOMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-3-methyl-2-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)pentanoic acid
• IUPAC Traditional name: (2S,3R)-3-methyl-2-(2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)pentanoic acid

Database IDs

• PubChem SID: 164257341
• PubChem CID: 1759908

CALCULATED PROPERTIES

• Acid pKa: 3.56361
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6536952
• LogD (pH = 7.4): 0.22874667
• Log P: 3.5841427
• Molar Refractivity: 106.2716 cm^3
• Polarizability: 41.91424 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds