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

• ChemBase ID: 197865
• Molecular Formular: C23H21NO6
• Molecular Mass: 407.41594
• Monoisotopic Mass: 407.1368874
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)N[C@H](C(=O)O)Cc1ccccc1)cc3)CCC2
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)COc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C23H21NO6/c25-21(24-19(22(26)27)11-14-5-2-1-3-6-14)13-29-15-9-10-17-16-7-4-8-18(16)23(28)30-20(17)12-15/h1-3,5-6,9-10,12,19H,4,7-8,11,13H2,(H,24,25)(H,26,27)/t19-/m0/s1
• InChIKey: OWFZDADMSQYQET-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253775
• PubChem CID: 1801781

CALCULATED PROPERTIES

• Acid pKa: 3.4038496
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8153747
• LogD (pH = 7.4): -0.5026742
• Log P: 2.899267
• Molar Refractivity: 107.4507 cm^3
• Polarizability: 41.724068 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds