(2S)-4-methyl-2-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamido]pentanoic acid

• ChemBase ID: 193041
• Molecular Formular: C21H25NO6
• Molecular Mass: 387.4263
• Monoisotopic Mass: 387.16818753
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)N[C@H](C(=O)O)CC(C)C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)COc1cc(C)cc2c1c1CCCc1c(=O)o2)C
• InChI: InChI=1S/C21H25NO6/c1-11(2)7-15(20(24)25)22-18(23)10-27-16-8-12(3)9-17-19(16)13-5-4-6-14(13)21(26)28-17/h8-9,11,15H,4-7,10H2,1-3H3,(H,22,23)(H,24,25)/t15-/m0/s1
• InChIKey: FEPFNEAPQRSIDK-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methyl-2-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamido]pentanoic acid
• IUPAC Traditional name: (2S)-4-methyl-2-[2-({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)acetamido]pentanoic acid

Database IDs

• PubChem SID: 164248951
• PubChem CID: 1792556

CALCULATED PROPERTIES

• Acid pKa: 3.3227694
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8492464
• LogD (pH = 7.4): -0.41070646
• Log P: 3.010472
• Molar Refractivity: 101.5465 cm^3
• Polarizability: 39.444546 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds