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

• ChemBase ID: 181468
• Molecular Formular: C18H21NO5
• Molecular Mass: 331.36304
• Monoisotopic Mass: 331.14197278
• SMILES: c12oc(=O)c3c(c2ccc(c1CNC(C(=O)O)C(C)C)O)CCC3
• Canonical SMILES: CC(C(C(=O)O)NCc1c(O)ccc2c1oc(=O)c1c2CCC1)C
• InChI: InChI=1S/C18H21NO5/c1-9(2)15(17(21)22)19-8-13-14(20)7-6-11-10-4-3-5-12(10)18(23)24-16(11)13/h6-7,9,15,19-20H,3-5,8H2,1-2H3,(H,21,22)
• InChIKey: IGYSUTYZXHVBIC-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-methylbutanoic acid
• IUPAC Traditional name: 2-[({7-hydroxy-4-oxo-1H,2H,3H-cyclopenta[c]chromen-6-yl}methyl)amino]-3-methylbutanoic acid

Database IDs

• PubChem SID: 164237378
• PubChem CID: 5877022

CALCULATED PROPERTIES

• Acid pKa: 1.1954197
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.14307433
• LogD (pH = 7.4): -0.6774175
• Log P: 0.17508893
• Molar Refractivity: 87.7895 cm^3
• Polarizability: 34.210392 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds