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

• ChemBase ID: 216462
• Molecular Formular: C22H25NO6
• Molecular Mass: 399.437
• Monoisotopic Mass: 399.16818753
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)N[C@H](C(=O)O)CC(C)C)C)c(co3)C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)C
• InChI: InChI=1S/C22H25NO6/c1-10(2)6-15(21(25)26)23-17(24)8-14-13(5)19-16(29-22(14)27)7-11(3)18-12(4)9-28-20(18)19/h7,9-10,15H,6,8H2,1-5H3,(H,23,24)(H,25,26)/t15-/m0/s1
• InChIKey: NHGBUIVLEYBCEO-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272372
• PubChem CID: 8016122

CALCULATED PROPERTIES

• Acid pKa: 4.183803
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.172162
• LogD (pH = 7.4): 0.46177736
• Log P: 3.5061889
• Molar Refractivity: 106.3486 cm^3
• Polarizability: 41.91481 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