(2S,3S)-3-methyl-2-[2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]pentanoic acid

• ChemBase ID: 194859
• Molecular Formular: C21H25NO6
• Molecular Mass: 387.4263
• Monoisotopic Mass: 387.16818753
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)[C@H](CC)C)CCC3
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)COc1ccc2c(c1C)oc(=O)c1c2CCC1)C
• InChI: InChI=1S/C21H25NO6/c1-4-11(2)18(20(24)25)22-17(23)10-27-16-9-8-14-13-6-5-7-15(13)21(26)28-19(14)12(16)3/h8-9,11,18H,4-7,10H2,1-3H3,(H,22,23)(H,24,25)/t11-,18-/m0/s1
• InChIKey: IWSBBCFFUAOWSK-VOJFVSQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-3-methyl-2-[2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]pentanoic acid
• IUPAC Traditional name: (2S,3S)-3-methyl-2-[2-({6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetamido]pentanoic acid

Database IDs

• PubChem SID: 164250769
• PubChem CID: 1798369

CALCULATED PROPERTIES

• Acid pKa: 3.5360236
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1314098
• LogD (pH = 7.4): -0.2758863
• Log P: 3.0884259
• Molar Refractivity: 101.4695 cm^3
• Polarizability: 39.444477 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