(2S)-3-methyl-2-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)butanoic acid

• ChemBase ID: 216624
• Molecular Formular: C21H23NO6
• Molecular Mass: 385.41042
• Monoisotopic Mass: 385.15253746
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)N[C@H](C(=O)O)C(C)C)C)c(co3)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C21H23NO6/c1-9(2)18(20(24)25)22-15(23)7-13-12(5)17-14(28-21(13)26)6-10(3)16-11(4)8-27-19(16)17/h6,8-9,18H,7H2,1-5H3,(H,22,23)(H,24,25)/t18-/m0/s1
• InChIKey: GXCHUCIRKWIGNA-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-(2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamido)butanoic acid

Database IDs

• PubChem SID: 164272534
• PubChem CID: 8016229

CALCULATED PROPERTIES

• Acid pKa: 4.112592
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7378418
• LogD (pH = 7.4): 0.048592534
• Log P: 3.139574
• Molar Refractivity: 101.6706 cm^3
• Polarizability: 40.078453 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