(2S)-3-methyl-2-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)butanoic acid

• ChemBase ID: 201571
• Molecular Formular: C21H23NO6
• Molecular Mass: 385.41042
• Monoisotopic Mass: 385.15253746
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)C(C)C)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C21H23NO6/c1-9(2)17(20(24)25)22-16(23)7-15-11(4)14-6-13-10(3)8-27-18(13)12(5)19(14)28-21(15)26/h6,8-9,17H,7H2,1-5H3,(H,22,23)(H,24,25)/t17-/m0/s1
• InChIKey: SCMILXJLUKLGAH-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-(2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)butanoic acid

Database IDs

• PubChem SID: 164257481
• PubChem CID: 1760418

CALCULATED PROPERTIES

• Acid pKa: 3.494303
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1424186
• LogD (pH = 7.4): -0.23750618
• Log P: 3.139574
• Molar Refractivity: 101.6706 cm^3
• Polarizability: 40.07789 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