(2S)-2-[2-(3,4-dichloro-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)acetamido]-3-methylbutanoic acid

• ChemBase ID: 181327
• Molecular Formular: C11H12Cl2N2O5
• Molecular Mass: 323.12938
• Monoisotopic Mass: 322.01232685
• SMILES: N1(C(=O)C(=C(C1=O)Cl)Cl)CC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: CC([C@@H](C(=O)O)NC(=O)CN1C(=O)C(=C(C1=O)Cl)Cl)C
• InChI: InChI=1S/C11H12Cl2N2O5/c1-4(2)8(11(19)20)14-5(16)3-15-9(17)6(12)7(13)10(15)18/h4,8H,3H2,1-2H3,(H,14,16)(H,19,20)/t8-/m0/s1
• InChIKey: LUQZCYXSMIAMOF-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(3,4-dichloro-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)acetamido]-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-[2-(3,4-dichloro-2,5-dioxopyrrol-1-yl)acetamido]-3-methylbutanoic acid

Database IDs

• PubChem SID: 164237237
• PubChem CID: 1755836

CALCULATED PROPERTIES

• Acid pKa: 3.4624844
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8330735
• LogD (pH = 7.4): -3.1916203
• Log P: 0.19463731
• Molar Refractivity: 70.2083 cm^3
• Polarizability: 27.121422 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds