2-[2-(3,4-dichloro-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamido]pentanoic acid

• ChemBase ID: 182334
• Molecular Formular: C12H14Cl2N2O5
• Molecular Mass: 337.15596
• Monoisotopic Mass: 336.02797692
• SMILES: N1(C(=O)C(=C(C1=O)Cl)Cl)C(C(=O)NC(C(=O)O)CCC)C
• Canonical SMILES: CCCC(C(=O)O)NC(=O)C(N1C(=O)C(=C(C1=O)Cl)Cl)C
• InChI: InChI=1S/C12H14Cl2N2O5/c1-3-4-6(12(20)21)15-9(17)5(2)16-10(18)7(13)8(14)11(16)19/h5-6H,3-4H2,1-2H3,(H,15,17)(H,20,21)
• InChIKey: JCLVBSYHDLRTGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238244
• PubChem CID: 3600270

CALCULATED PROPERTIES

• Acid pKa: 3.565708
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0854247
• LogD (pH = 7.4): -2.5117054
• Log P: 0.8429974
• Molar Refractivity: 74.8316 cm^3
• Polarizability: 28.924051 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds