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

• ChemBase ID: 180837
• Molecular Formular: C20H21NO5
• Molecular Mass: 355.38444
• Monoisotopic Mass: 355.14197278
• SMILES: c12oc(=O)c3c(c2ccc(c1CNC(C(=O)O)CC(C)C)O)cccc3
• Canonical SMILES: CC(CC(C(=O)O)NCc1c(O)ccc2c1oc(=O)c1c2cccc1)C
• InChI: InChI=1S/C20H21NO5/c1-11(2)9-16(19(23)24)21-10-15-17(22)8-7-13-12-5-3-4-6-14(12)20(25)26-18(13)15/h3-8,11,16,21-22H,9-10H2,1-2H3,(H,23,24)
• InChIKey: AZGRIGAFRKZOIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({3-hydroxy-6-oxo-6H-benzo[c]chromen-4-yl}methyl)amino]-4-methylpentanoic acid
• IUPAC Traditional name: 2-[({3-hydroxy-6-oxobenzo[c]chromen-4-yl}methyl)amino]-4-methylpentanoic acid

Database IDs

• PubChem SID: 164236747
• PubChem CID: 5905673

CALCULATED PROPERTIES

• Acid pKa: 1.3247663
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.9685178
• LogD (pH = 7.4): 0.0809931
• Log P: 1.0074654
• Molar Refractivity: 96.4201 cm^3
• Polarizability: 38.63143 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds