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

• ChemBase ID: 194705
• 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)CC(C)C)CCC3
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1C)oc(=O)c1c2CCC1)C
• InChI: InChI=1S/C21H25NO6/c1-11(2)9-16(20(24)25)22-18(23)10-27-17-8-7-14-13-5-4-6-15(13)21(26)28-19(14)12(17)3/h7-8,11,16H,4-6,9-10H2,1-3H3,(H,22,23)(H,24,25)/t16-/m0/s1
• InChIKey: USIWAVHDEVCCJS-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250615
• PubChem CID: 1748413

CALCULATED PROPERTIES

• Acid pKa: 3.539722
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.057017
• LogD (pH = 7.4): -0.35266656
• Log P: 3.010472
• Molar Refractivity: 101.5465 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