(2S)-2-{[(3-hexyl-7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methyl]amino}propanoic acid

• ChemBase ID: 192625
• Molecular Formular: C20H27NO5
• Molecular Mass: 361.43208
• Monoisotopic Mass: 361.18892297
• SMILES: c12oc(=O)c(c(c2ccc(c1CN[C@H](C(=O)O)C)O)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2CN[C@H](C(=O)O)C)O
• InChI: InChI=1S/C20H27NO5/c1-4-5-6-7-8-15-12(2)14-9-10-17(22)16(18(14)26-20(15)25)11-21-13(3)19(23)24/h9-10,13,21-22H,4-8,11H2,1-3H3,(H,23,24)/t13-/m0/s1
• InChIKey: WQBHXMNVRLHENQ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(3-hexyl-7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-2-{[(3-hexyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]amino}propanoic acid

Database IDs

• PubChem SID: 164248535
• PubChem CID: 6851338

CALCULATED PROPERTIES

• Acid pKa: 1.1170884
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.498334
• LogD (pH = 7.4): 0.6849183
• Log P: 1.5297363
• Molar Refractivity: 99.0001 cm^3
• Polarizability: 38.603504 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds