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

• ChemBase ID: 202122
• Molecular Formular: C21H23NO6
• Molecular Mass: 385.41042
• Monoisotopic Mass: 385.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C21H23NO6/c1-10(2)19(20(24)25)22-18(23)6-5-13-12(4)15-7-14-11(3)9-27-16(14)8-17(15)28-21(13)26/h7-10,19H,5-6H2,1-4H3,(H,22,23)(H,24,25)/t19-/m0/s1
• InChIKey: PYULVGRVKXCJOD-IBGZPJMESA-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)-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-(3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)-3-methylbutanoic acid

Database IDs

• PubChem SID: 164258032
• PubChem CID: 1763215

CALCULATED PROPERTIES

• Acid pKa: 3.515295
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0936854
• LogD (pH = 7.4): -0.30006176
• Log P: 3.0707214
• Molar Refractivity: 101.2304 cm^3
• Polarizability: 40.15184 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