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

• ChemBase ID: 206447
• Molecular Formular: C24H29NO6
• Molecular Mass: 427.49016
• Monoisotopic Mass: 427.19948765
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)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)occ1C(C)(C)C)C
• InChI: InChI=1S/C24H29NO6/c1-7-12(2)21(22(27)28)25-20(26)9-15-13(3)14-8-16-17(24(4,5)6)11-30-18(16)10-19(14)31-23(15)29/h8,10-12,21H,7,9H2,1-6H3,(H,25,26)(H,27,28)/t12-,21+/m1/s1
• InChIKey: SCEGUZGIYBBTPE-GTJPDFRWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262357
• PubChem CID: 1775594

CALCULATED PROPERTIES

• Acid pKa: 3.5490842
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1579137
• LogD (pH = 7.4): 0.7422176
• Log P: 4.102356
• Molar Refractivity: 114.8551 cm^3
• Polarizability: 45.66228 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