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

• ChemBase ID: 211005
• Molecular Formular: C27H27NO6
• Molecular Mass: 461.50638
• Monoisotopic Mass: 461.18383759
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)C)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)C)C
• InChI: InChI=1S/C27H27NO6/c1-5-15(3)25(26(30)31)28-24(29)11-19-16(4)18-10-20-21(17-8-6-14(2)7-9-17)13-33-22(20)12-23(18)34-27(19)32/h6-10,12-13,15,25H,5,11H2,1-4H3,(H,28,29)(H,30,31)/t15-,25+/m1/s1
• InChIKey: FCBZIIWSTNEEPY-BZQUYTCOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266915
• PubChem CID: 16403602

CALCULATED PROPERTIES

• Acid pKa: 3.5456033
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7701516
• LogD (pH = 7.4): 1.3566874
• Log P: 4.7179465
• Molar Refractivity: 126.3666 cm^3
• Polarizability: 51.07904 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