(2S,3R)-2-{2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}-3-methylpentanoic acid

• ChemBase ID: 205255
• Molecular Formular: C27H26ClNO6
• Molecular Mass: 495.95144
• Monoisotopic Mass: 495.14486524
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)[C@@H](CC)C)C)cc1c(c2C)occ1c1ccc(cc1)Cl
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccc(cc1)Cl)C
• InChI: InChI=1S/C27H26ClNO6/c1-5-13(2)23(26(31)32)29-22(30)11-19-14(3)18-10-20-21(16-6-8-17(28)9-7-16)12-34-24(20)15(4)25(18)35-27(19)33/h6-10,12-13,23H,5,11H2,1-4H3,(H,29,30)(H,31,32)/t13-,23+/m1/s1
• InChIKey: SBXNUUFQPCEKRU-ZLOXQWCVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-{2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}-3-methylpentanoic acid
• IUPAC Traditional name: (2S,3R)-2-{2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetamido}-3-methylpentanoic acid

Database IDs

• PubChem SID: 164261165
• PubChem CID: 1772477

CALCULATED PROPERTIES

• Acid pKa: 3.5589573
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3870606
• LogD (pH = 7.4): 1.9650646
• Log P: 5.3219914
• Molar Refractivity: 131.1714 cm^3
• Polarizability: 52.94399 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds