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

• ChemBase ID: 198715
• Molecular Formular: C22H25NO6
• Molecular Mass: 399.437
• Monoisotopic Mass: 399.16818753
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)O)C(C)C)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C22H25NO6/c1-10(2)18(21(25)26)23-17(24)7-6-14-12(4)16-8-15-11(3)9-28-19(15)13(5)20(16)29-22(14)27/h8-10,18H,6-7H2,1-5H3,(H,23,24)(H,25,26)/t18-/m0/s1
• InChIKey: ZXTACEYMPBZJEH-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254625
• PubChem CID: 1753274

CALCULATED PROPERTIES

• Acid pKa: 3.5324435
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6236119
• LogD (pH = 7.4): 0.21868065
• Log P: 3.5841427
• Molar Refractivity: 106.2716 cm^3
• Polarizability: 41.91431 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