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

• ChemBase ID: 216498
• Molecular Formular: C23H27NO6
• Molecular Mass: 413.46358
• Monoisotopic Mass: 413.18383759
• SMILES: c12c(c(c(=O)oc2cc(c2c1oc(c2C)C)C)CC(=O)N[C@H](C(=O)O)[C@@H](CC)C)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C)C
• InChI: InChI=1S/C23H27NO6/c1-7-10(2)20(22(26)27)24-17(25)9-15-13(5)19-16(30-23(15)28)8-11(3)18-12(4)14(6)29-21(18)19/h8,10,20H,7,9H2,1-6H3,(H,24,25)(H,26,27)/t10-,20+/m1/s1
• InChIKey: KGEDPIOWWIZIBZ-SBKAZYGRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272408
• PubChem CID: 8016155

CALCULATED PROPERTIES

• Acid pKa: 4.182877
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4487987
• LogD (pH = 7.4): 0.7386695
• Log P: 3.783704
• Molar Refractivity: 111.4213 cm^3
• Polarizability: 43.674976 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