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

• ChemBase ID: 199390
• Molecular Formular: C27H27NO6
• Molecular Mass: 461.50638
• Monoisotopic Mass: 461.18383759
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)[C@@H](CC)C)C)cc1c(c2C)occ1c1ccccc1
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccccc1)C
• InChI: InChI=1S/C27H27NO6/c1-5-14(2)23(26(30)31)28-22(29)12-19-15(3)18-11-20-21(17-9-7-6-8-10-17)13-33-24(20)16(4)25(18)34-27(19)32/h6-11,13-14,23H,5,12H2,1-4H3,(H,28,29)(H,30,31)/t14-,23+/m1/s1
• InChIKey: QYHOXTJQNHJQAM-FATZIPQQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-(2-{5,9-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)-3-methylpentanoic acid
• IUPAC Traditional name: (2S,3R)-2-(2-{5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamido)-3-methylpentanoic acid

Database IDs

• PubChem SID: 164255300
• PubChem CID: 1755255

CALCULATED PROPERTIES

• Acid pKa: 3.5589573
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.783016
• LogD (pH = 7.4): 1.36102
• Log P: 4.7179465
• Molar Refractivity: 126.3666 cm^3
• Polarizability: 51.080845 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