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

• ChemBase ID: 199889
• Molecular Formular: C20H21NO5
• Molecular Mass: 355.38444
• Monoisotopic Mass: 355.14197278
• SMILES: c12oc(=O)c3c(c2ccc(c1CNC(C(=O)O)C(CC)C)O)cccc3
• Canonical SMILES: CCC(C(C(=O)O)NCc1c(O)ccc2c1oc(=O)c1c2cccc1)C
• InChI: InChI=1S/C20H21NO5/c1-3-11(2)17(19(23)24)21-10-15-16(22)9-8-13-12-6-4-5-7-14(12)20(25)26-18(13)15/h4-9,11,17,21-22H,3,10H2,1-2H3,(H,23,24)
• InChIKey: JLWPTBYEBSJQOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255799
• PubChem CID: 6081400

CALCULATED PROPERTIES

• Acid pKa: 1.31934
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0464625
• LogD (pH = 7.4): 0.15900382
• Log P: 1.0854175
• Molar Refractivity: 96.3431 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