(2S,3R)-2-{2-[3-(4-chlorophenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}-3-methylpentanoic acid

• ChemBase ID: 206501
• Molecular Formular: C26H24ClNO6
• Molecular Mass: 481.92486
• Monoisotopic Mass: 481.12921517
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)Cl)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)occ1c1ccc(cc1)Cl)C
• InChI: InChI=1S/C26H24ClNO6/c1-4-13(2)24(25(30)31)28-23(29)10-18-14(3)17-9-19-20(15-5-7-16(27)8-6-15)12-33-21(19)11-22(17)34-26(18)32/h5-9,11-13,24H,4,10H2,1-3H3,(H,28,29)(H,30,31)/t13-,24+/m1/s1
• InChIKey: DPHGQCPWLBVKLB-OZAJXLCCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-{2-[3-(4-chlorophenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}-3-methylpentanoic acid
• IUPAC Traditional name: (2S,3R)-2-{2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetamido}-3-methylpentanoic acid

Database IDs

• PubChem SID: 164262411
• PubChem CID: 1775763

CALCULATED PROPERTIES

• Acid pKa: 3.5456
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8607717
• LogD (pH = 7.4): 1.4473096
• Log P: 4.80857
• Molar Refractivity: 126.1302 cm^3
• Polarizability: 51.180225 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