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

• ChemBase ID: 200870
• Molecular Formular: C22H25NO6
• Molecular Mass: 399.437
• Monoisotopic Mass: 399.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)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)oc(c1C)C)C
• InChI: InChI=1S/C22H25NO6/c1-6-10(2)20(21(25)26)23-19(24)8-16-12(4)15-7-14-11(3)13(5)28-17(14)9-18(15)29-22(16)27/h7,9-10,20H,6,8H2,1-5H3,(H,23,24)(H,25,26)/t10-,20+/m1/s1
• InChIKey: NOHJPRJHIPDDHW-SBKAZYGRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256780
• PubChem CID: 1805802

CALCULATED PROPERTIES

• Acid pKa: 3.5531466
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3297526
• LogD (pH = 7.4): -0.08854066
• Log P: 3.2702825
• Molar Refractivity: 106.3801 cm^3
• Polarizability: 41.91164 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