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

• ChemBase ID: 184945
• Molecular Formular: C22H21NO5
• Molecular Mass: 379.40584
• Monoisotopic Mass: 379.14197278
• SMILES: c12oc(=O)c3c(c2ccc(c1CNC(C(=O)O)Cc1ccccc1)O)CCC3
• Canonical SMILES: OC(=O)C(Cc1ccccc1)NCc1c(O)ccc2c1oc(=O)c1c2CCC1
• InChI: InChI=1S/C22H21NO5/c24-19-10-9-15-14-7-4-8-16(14)22(27)28-20(15)17(19)12-23-18(21(25)26)11-13-5-2-1-3-6-13/h1-3,5-6,9-10,18,23-24H,4,7-8,11-12H2,(H,25,26)
• InChIKey: TTXWLMKRBQMGGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240855
• PubChem CID: 6165189

CALCULATED PROPERTIES

• Acid pKa: 1.2575026
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.911931
• LogD (pH = 7.4): 0.09126721
• Log P: 0.94386625
• Molar Refractivity: 103.4129 cm^3
• Polarizability: 40.09775 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds