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

• ChemBase ID: 199309
• Molecular Formular: C26H25NO6
• Molecular Mass: 447.4798
• Monoisotopic Mass: 447.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)N[C@H](C(=O)O)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)C
• InChI: InChI=1S/C26H25NO6/c1-4-14(2)24(25(29)30)27-23(28)11-18-15(3)17-10-19-20(16-8-6-5-7-9-16)13-32-21(19)12-22(17)33-26(18)31/h5-10,12-14,24H,4,11H2,1-3H3,(H,27,28)(H,29,30)/t14-,24+/m1/s1
• InChIKey: VGFWZHOJUZTKHR-SHACYNPGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255219
• PubChem CID: 1754936

CALCULATED PROPERTIES

• Acid pKa: 3.5456
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2567272
• LogD (pH = 7.4): 0.84326494
• Log P: 4.2045255
• Molar Refractivity: 121.3254 cm^3
• Polarizability: 49.315407 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds