(2S)-2-(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)-4-methylpentanoic acid

• ChemBase ID: 202212
• Molecular Formular: C22H25NO6
• Molecular Mass: 399.437
• Monoisotopic Mass: 399.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)N[C@H](C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C)C
• InChI: InChI=1S/C22H25NO6/c1-11(2)7-17(21(25)26)23-20(24)6-5-14-13(4)16-8-15-12(3)10-28-18(15)9-19(16)29-22(14)27/h8-11,17H,5-7H2,1-4H3,(H,23,24)(H,25,26)/t17-/m0/s1
• InChIKey: PCCIXNXLNWQTIC-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)-4-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-(3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)-4-methylpentanoic acid

Database IDs

• PubChem SID: 164258122
• PubChem CID: 1763501

CALCULATED PROPERTIES

• Acid pKa: 3.590331
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5326215
• LogD (pH = 7.4): 0.09093638
• Log P: 3.4373362
• Molar Refractivity: 105.9084 cm^3
• Polarizability: 41.988426 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds