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

• ChemBase ID: 204374
• Molecular Formular: C25H31NO6
• Molecular Mass: 441.51674
• Monoisotopic Mass: 441.21513772
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)CC(C)C)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C)C
• InChI: InChI=1S/C25H31NO6/c1-12(2)8-19(23(28)29)26-20(27)10-16-13(3)15-9-17-18(25(5,6)7)11-31-21(17)14(4)22(15)32-24(16)30/h9,11-12,19H,8,10H2,1-7H3,(H,26,27)(H,28,29)/t19-/m0/s1
• InChIKey: RYZNIORVTZZAJB-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260284
• PubChem CID: 1768543

CALCULATED PROPERTIES

• Acid pKa: 3.5663328
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.610002
• LogD (pH = 7.4): 1.1833295
• Log P: 4.5378237
• Molar Refractivity: 119.9733 cm^3
• Polarizability: 47.4262 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