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

• ChemBase ID: 200536
• Molecular Formular: C20H23NO6
• Molecular Mass: 373.39972
• Monoisotopic Mass: 373.15253746
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)N[C@H](C(=O)O)CC(C)C)cc3)CCC2
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)c1c2CCC1)C
• InChI: InChI=1S/C20H23NO6/c1-11(2)8-16(19(23)24)21-18(22)10-26-12-6-7-14-13-4-3-5-15(13)20(25)27-17(14)9-12/h6-7,9,11,16H,3-5,8,10H2,1-2H3,(H,21,22)(H,23,24)/t16-/m0/s1
• InChIKey: WZARJWSOSOSVFD-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256446
• PubChem CID: 1758123

CALCULATED PROPERTIES

• Acid pKa: 3.4182217
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.42691138
• LogD (pH = 7.4): -0.9011878
• Log P: 2.4970508
• Molar Refractivity: 96.5053 cm^3
• Polarizability: 37.684776 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