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

• ChemBase ID: 216508
• Molecular Formular: C27H27NO6
• Molecular Mass: 461.50638
• Monoisotopic Mass: 461.18383759
• SMILES: c1(c2c3c(c(co3)c3ccccc3)c(cc2oc(=O)c1CC(=O)N[C@H](C(=O)O)[C@@H](CC)C)C)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)c1ccccc1)C
• InChI: InChI=1S/C27H27NO6/c1-5-14(2)24(26(30)31)28-21(29)12-18-16(4)23-20(34-27(18)32)11-15(3)22-19(13-33-25(22)23)17-9-7-6-8-10-17/h6-11,13-14,24H,5,12H2,1-4H3,(H,28,29)(H,30,31)/t14-,24+/m1/s1
• InChIKey: WSQTYDIXSFAFML-SHACYNPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-(2-{4,9-dimethyl-7-oxo-3-phenyl-7H-furo[2,3-f]chromen-8-yl}acetamido)-3-methylpentanoic acid
• IUPAC Traditional name: (2S,3R)-2-(2-{4,9-dimethyl-7-oxo-3-phenylfuro[2,3-f]chromen-8-yl}acetamido)-3-methylpentanoic acid

Database IDs

• PubChem SID: 164272418
• PubChem CID: 16406816

CALCULATED PROPERTIES

• Acid pKa: 4.1787086
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3790896
• LogD (pH = 7.4): 1.6701164
• Log P: 4.7179465
• Molar Refractivity: 126.3666 cm^3
• Polarizability: 51.082104 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