(2S,3R)-3-methyl-2-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)pentanoic acid

• ChemBase ID: 216611
• Molecular Formular: C22H25NO6
• Molecular Mass: 399.437
• Monoisotopic Mass: 399.16818753
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)N[C@H](C(=O)O)[C@@H](CC)C)C)c(co3)C)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)C
• InChI: InChI=1S/C22H25NO6/c1-6-10(2)19(21(25)26)23-16(24)8-14-13(5)18-15(29-22(14)27)7-11(3)17-12(4)9-28-20(17)18/h7,9-10,19H,6,8H2,1-5H3,(H,23,24)(H,25,26)/t10-,19+/m1/s1
• InChIKey: LFXJQJAFJZHZLF-DGIBIBHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-3-methyl-2-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)pentanoic acid
• IUPAC Traditional name: (2S,3R)-3-methyl-2-(2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamido)pentanoic acid

Database IDs

• PubChem SID: 164272521
• PubChem CID: 8016220

CALCULATED PROPERTIES

• Acid pKa: 4.1801047
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2466097
• LogD (pH = 7.4): 0.53724813
• Log P: 3.5841427
• Molar Refractivity: 106.2716 cm^3
• Polarizability: 41.91481 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds