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

• ChemBase ID: 192421
• Molecular Formular: C19H19NO5
• Molecular Mass: 341.35786
• Monoisotopic Mass: 341.12632271
• SMILES: c12oc(=O)c3c(c2ccc(c1CN[C@H](C(=O)O)C(C)C)O)cccc3
• Canonical SMILES: CC([C@@H](C(=O)O)NCc1c(O)ccc2c1oc(=O)c1c2cccc1)C
• InChI: InChI=1S/C19H19NO5/c1-10(2)16(18(22)23)20-9-14-15(21)8-7-12-11-5-3-4-6-13(11)19(24)25-17(12)14/h3-8,10,16,20-21H,9H2,1-2H3,(H,22,23)/t16-/m0/s1
• InChIKey: NMRFVFDGPIFWRI-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248331
• PubChem CID: 5391741

CALCULATED PROPERTIES

• Acid pKa: 1.2496455
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.60188586
• LogD (pH = 7.4): -0.28560084
• Log P: 0.64094925
• Molar Refractivity: 91.7421 cm^3
• Polarizability: 36.79057 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