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

• ChemBase ID: 207712
• Molecular Formular: C26H33NO6
• Molecular Mass: 455.54332
• Monoisotopic Mass: 455.23078778
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)O)[C@@H](CC)C)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C)C
• InChI: InChI=1S/C26H33NO6/c1-8-13(2)21(24(29)30)27-20(28)10-9-16-14(3)17-11-18-19(26(5,6)7)12-32-22(18)15(4)23(17)33-25(16)31/h11-13,21H,8-10H2,1-7H3,(H,27,28)(H,29,30)/t13-,21+/m1/s1
• InChIKey: OBMDHTVYZHDLBL-ASSNKEHSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263622
• PubChem CID: 1780670

CALCULATED PROPERTIES

• Acid pKa: 3.602254
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1671042
• LogD (pH = 7.4): 1.7180738
• Log P: 5.060346
• Molar Refractivity: 124.4973 cm^3
• Polarizability: 49.26528 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds