(2S)-2-[2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-4-methylpentanoic acid

• ChemBase ID: 198997
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)N[C@H](C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O)C
• InChI: InChI=1S/C18H21NO6/c1-9(2)6-14(17(22)23)19-16(21)8-13-10(3)12-5-4-11(20)7-15(12)25-18(13)24/h4-5,7,9,14,20H,6,8H2,1-3H3,(H,19,21)(H,22,23)/t14-/m0/s1
• InChIKey: DMYDXEMBBNXGLF-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-4-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamido]-4-methylpentanoic acid

Database IDs

• PubChem SID: 164254907
• PubChem CID: 5417131

CALCULATED PROPERTIES

• Acid pKa: 3.5212622
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.043127004
• LogD (pH = 7.4): -1.5063367
• Log P: 2.0166574
• Molar Refractivity: 89.406 cm^3
• Polarizability: 34.669777 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds