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

• ChemBase ID: 194993
• Molecular Formular: C24H23NO6
• Molecular Mass: 421.44252
• Monoisotopic Mass: 421.15253746
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)Cc1ccccc1)CCC3
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)COc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C24H23NO6/c1-14-20(11-10-17-16-8-5-9-18(16)24(29)31-22(14)17)30-13-21(26)25-19(23(27)28)12-15-6-3-2-4-7-15/h2-4,6-7,10-11,19H,5,8-9,12-13H2,1H3,(H,25,26)(H,27,28)/t19-/m0/s1
• InChIKey: WIEAECBLYFKUAS-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250903
• PubChem CID: 1798579

CALCULATED PROPERTIES

• Acid pKa: 3.511367
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4319446
• LogD (pH = 7.4): 0.04072754
• Log P: 3.4126883
• Molar Refractivity: 112.4919 cm^3
• Polarizability: 43.486294 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