(2S)-4-methyl-2-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)pentanoic acid

• ChemBase ID: 200046
• Molecular Formular: C22H25NO6
• Molecular Mass: 399.437
• Monoisotopic Mass: 399.16818753
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)CC(C)C)C)cc1c(c2C)occ1C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)C
• InChI: InChI=1S/C22H25NO6/c1-10(2)6-17(21(25)26)23-18(24)8-16-12(4)15-7-14-11(3)9-28-19(14)13(5)20(15)29-22(16)27/h7,9-10,17H,6,8H2,1-5H3,(H,23,24)(H,25,26)/t17-/m0/s1
• InChIKey: LWULNBKBMJODHO-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methyl-2-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)pentanoic acid
• IUPAC Traditional name: (2S)-4-methyl-2-(2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)pentanoic acid

Database IDs

• PubChem SID: 164255956
• PubChem CID: 1804815

CALCULATED PROPERTIES

• Acid pKa: 3.5673068
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5793056
• LogD (pH = 7.4): 0.15201758
• Log P: 3.5061889
• Molar Refractivity: 106.3486 cm^3
• Polarizability: 41.91424 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