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

• ChemBase ID: 183276
• Molecular Formular: C19H23NO5
• Molecular Mass: 345.38962
• Monoisotopic Mass: 345.15762284
• SMILES: c12oc(=O)c3c(c2ccc(c1CNC(C(=O)O)CC(C)C)O)CCC3
• Canonical SMILES: CC(CC(C(=O)O)NCc1c(O)ccc2c1oc(=O)c1c2CCC1)C
• InChI: InChI=1S/C19H23NO5/c1-10(2)8-15(18(22)23)20-9-14-16(21)7-6-12-11-4-3-5-13(11)19(24)25-17(12)14/h6-7,10,15,20-21H,3-5,8-9H2,1-2H3,(H,22,23)
• InChIKey: FKCINNAUPBOGSI-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]-4-methylpentanoic acid
• IUPAC Traditional name: 2-[({7-hydroxy-4-oxo-1H,2H,3H-cyclopenta[c]chromen-6-yl}methyl)amino]-4-methylpentanoic acid

Database IDs

• PubChem SID: 164239186
• PubChem CID: 5827776

CALCULATED PROPERTIES

• Acid pKa: 1.2723724
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.5097058
• LogD (pH = 7.4): -0.31083953
• Log P: 0.5416159
• Molar Refractivity: 92.4675 cm^3
• Polarizability: 36.04542 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