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

• ChemBase ID: 191785
• Molecular Formular: C24H23NO6
• Molecular Mass: 421.44252
• Monoisotopic Mass: 421.15253746
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)N[C@H](C(=O)O)Cc1ccccc1)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)COc1cc(C)cc2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C24H23NO6/c1-14-10-19(22-16-8-5-9-17(16)24(29)31-20(22)11-14)30-13-21(26)25-18(23(27)28)12-15-6-3-2-4-7-15/h2-4,6-7,10-11,18H,5,8-9,12-13H2,1H3,(H,25,26)(H,27,28)/t18-/m0/s1
• InChIKey: SZAINTMSBVNTTE-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247695
• PubChem CID: 7079596

CALCULATED PROPERTIES

• Acid pKa: 3.3218725
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2506098
• LogD (pH = 7.4): -0.008688398
• Log P: 3.4126883
• Molar Refractivity: 112.4919 cm^3
• Polarizability: 43.486362 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