(2R)-2-{[(7-hydroxy-4-oxo-3-phenoxy-4H-chromen-8-yl)methyl]amino}-3-methylpentanoic acid

• ChemBase ID: 184663
• Molecular Formular: C22H23NO6
• Molecular Mass: 397.42112
• Monoisotopic Mass: 397.15253746
• SMILES: c12c(c(=O)c(co2)Oc2ccccc2)ccc(c1CN[C@@H](C(=O)O)C(CC)C)O
• Canonical SMILES: CCC([C@H](C(=O)O)NCc1c(O)ccc2c1occ(c2=O)Oc1ccccc1)C
• InChI: InChI=1S/C22H23NO6/c1-3-13(2)19(22(26)27)23-11-16-17(24)10-9-15-20(25)18(12-28-21(15)16)29-14-7-5-4-6-8-14/h4-10,12-13,19,23-24H,3,11H2,1-2H3,(H,26,27)/t13?,19-/m1/s1
• InChIKey: IJAAWTXJFCQYFT-GAGCMDECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(7-hydroxy-4-oxo-3-phenoxy-4H-chromen-8-yl)methyl]amino}-3-methylpentanoic acid
• IUPAC Traditional name: (2R)-2-{[(7-hydroxy-4-oxo-3-phenoxychromen-8-yl)methyl]amino}-3-methylpentanoic acid

Database IDs

• PubChem SID: 164240573
• PubChem CID: 16396045

CALCULATED PROPERTIES

• Acid pKa: 1.1144867
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.9016101
• LogD (pH = 7.4): -0.487981
• Log P: 1.3820909
• Molar Refractivity: 106.9194 cm^3
• Polarizability: 41.42388 Å^3
• Polar Surface Area: 105.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds