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

• ChemBase ID: 202125
• Molecular Formular: C23H27NO6
• Molecular Mass: 413.46358
• Monoisotopic Mass: 413.18383759
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)O)C(C)C)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C23H27NO6/c1-10(2)19(22(26)27)24-18(25)8-7-15-12(4)17-9-16-11(3)14(6)29-20(16)13(5)21(17)30-23(15)28/h9-10,19H,7-8H2,1-6H3,(H,24,25)(H,26,27)/t19-/m0/s1
• InChIKey: VWCOIGKKTCKRNH-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258035
• PubChem CID: 1763228

CALCULATED PROPERTIES

• Acid pKa: 3.5327892
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8235053
• LogD (pH = 7.4): 0.41835046
• Log P: 3.783704
• Molar Refractivity: 111.4213 cm^3
• Polarizability: 43.674496 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