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

• ChemBase ID: 191849
• Molecular Formular: C24H23NO6
• Molecular Mass: 421.44252
• Monoisotopic Mass: 421.15253746
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OC(C(=O)N[C@H](C(=O)O)c1ccccc1)C)C
• Canonical SMILES: O=C(C(Oc1cc(C)cc2c1c1CCCc1c(=O)o2)C)N[C@@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C24H23NO6/c1-13-11-18(20-16-9-6-10-17(16)24(29)31-19(20)12-13)30-14(2)22(26)25-21(23(27)28)15-7-4-3-5-8-15/h3-5,7-8,11-12,14,21H,6,9-10H2,1-2H3,(H,25,26)(H,27,28)/t14?,21-/m0/s1
• InChIKey: DSAGYHKERFGOOJ-YNNZGITBSA-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)propanamido]-2-phenylacetic acid
• IUPAC Traditional name: (S)-[2-({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)propanamido](phenyl)acetic acid

Database IDs

• PubChem SID: 164247759
• PubChem CID: 16397744

CALCULATED PROPERTIES

• Acid pKa: 3.2299645
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4436932
• LogD (pH = 7.4): 0.2527657
• Log P: 3.6927912
• Molar Refractivity: 112.2308 cm^3
• Polarizability: 43.482483 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds