(2S)-2-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-3-methylbutanoic acid

• ChemBase ID: 202196
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2C)O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C18H21NO6/c1-8(2)15(17(22)23)19-14(21)7-12-9(3)11-5-6-13(20)10(4)16(11)25-18(12)24/h5-6,8,15,20H,7H2,1-4H3,(H,19,21)(H,22,23)/t15-/m0/s1
• InChIKey: AICIEIJWUGXNPC-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamido]-3-methylbutanoic acid

Database IDs

• PubChem SID: 164258106
• PubChem CID: 5417241

CALCULATED PROPERTIES

• Acid pKa: 3.475621
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.14753221
• LogD (pH = 7.4): -1.2808306
• Log P: 2.1634638
• Molar Refractivity: 89.7692 cm^3
• Polarizability: 34.59807 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds