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

• ChemBase ID: 199853
• Molecular Formular: C21H23NO6
• Molecular Mass: 385.41042
• Monoisotopic Mass: 385.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)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
• InChI: InChI=1S/C21H23NO6/c1-5-10(2)19(20(24)25)22-18(23)7-15-12(4)14-6-13-11(3)9-27-16(13)8-17(14)28-21(15)26/h6,8-10,19H,5,7H2,1-4H3,(H,22,23)(H,24,25)/t10-,19+/m1/s1
• InChIKey: JBZBRWDJWNACCC-DGIBIBHMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255763
• PubChem CID: 1756437

CALCULATED PROPERTIES

• Acid pKa: 3.5499911
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1271524
• LogD (pH = 7.4): -0.28912434
• Log P: 3.0707214
• Molar Refractivity: 101.2304 cm^3
• Polarizability: 40.15177 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds