(2R)-3-methyl-2-(2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)butanoic acid

• ChemBase ID: 195324
• Molecular Formular: C21H23NO6
• Molecular Mass: 385.41042
• Monoisotopic Mass: 385.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)N[C@@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)N[C@@H](C(=O)O)C(C)C
• InChI: InChI=1S/C21H23NO6/c1-9(2)19(20(24)25)22-18(23)7-15-11(4)14-6-13-10(3)12(5)27-16(13)8-17(14)28-21(15)26/h6,8-9,19H,7H2,1-5H3,(H,22,23)(H,24,25)/t19-/m1/s1
• InChIKey: LKLYOPXZOOVPBE-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251234
• PubChem CID: 1748719

CALCULATED PROPERTIES

• Acid pKa: 3.4834063
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.81808686
• LogD (pH = 7.4): -0.5545624
• Log P: 2.8257139
• Molar Refractivity: 101.7791 cm^3
• Polarizability: 40.0753 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds