(2S)-2-[({3-hydroxy-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-4-yl}methyl)amino]-3-methylbutanoic acid

• ChemBase ID: 202126
• Molecular Formular: C19H23NO5
• Molecular Mass: 345.38962
• Monoisotopic Mass: 345.15762284
• 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/C19H23NO5/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/h7-8,10,16,20-21H,3-6,9H2,1-2H3,(H,22,23)/t16-/m0/s1
• InChIKey: NDXUDJQPVNVPJV-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[({3-hydroxy-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-4-yl}methyl)amino]-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-[({3-hydroxy-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-4-yl}methyl)amino]-3-methylbutanoic acid

Database IDs

• PubChem SID: 164258036
• PubChem CID: 16399996

CALCULATED PROPERTIES

• Acid pKa: 1.1954242
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.5876465
• LogD (pH = 7.4): -0.23281014
• Log P: 0.6196577
• Molar Refractivity: 92.3905 cm^3
• Polarizability: 36.04542 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