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

• ChemBase ID: 200376
• Molecular Formular: C17H19NO6
• Molecular Mass: 333.33586
• Monoisotopic Mass: 333.12123733
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2)O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C17H19NO6/c1-8(2)15(16(21)22)18-14(20)7-12-9(3)11-5-4-10(19)6-13(11)24-17(12)23/h4-6,8,15,19H,7H2,1-3H3,(H,18,20)(H,21,22)/t15-/m0/s1
• InChIKey: CPZIOEIUVQXNOW-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256286
• PubChem CID: 5417185

CALCULATED PROPERTIES

• Acid pKa: 3.4463634
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.39544597
• LogD (pH = 7.4): -1.8947499
• Log P: 1.6500425
• Molar Refractivity: 84.728 cm^3
• Polarizability: 32.84076 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