3-{[3,4-dioxo-2-(pyrrolidin-1-yl)cyclobut-1-en-1-yl]amino}propanoic acid

• ChemBase ID: 35085
• Molecular Formular: C11H14N2O4
• Molecular Mass: 238.23986
• Monoisotopic Mass: 238.09535694
• SMILES: C1(=C(C(=O)C1=O)NCCC(=O)O)N1CCCC1
• Canonical SMILES: OC(=O)CCNC1=C(C(=O)C1=O)N1CCCC1
• InChI: InChI=1S/C11H14N2O4/c14-7(15)3-4-12-8-9(11(17)10(8)16)13-5-1-2-6-13/h12H,1-6H2,(H,14,15)
• InChIKey: CTPJUJRJKUIXND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3,4-dioxo-2-(pyrrolidin-1-yl)cyclobut-1-en-1-yl]amino}propanoic acid
• IUPAC Traditional name: 3-{[3,4-dioxo-2-(pyrrolidin-1-yl)cyclobut-1-en-1-yl]amino}propanoic acid
• Synonyms: 3-[(3,4-Dioxo-2-pyrrolidin-1-ylcyclobut-1-en-1-yl) amino]propanoic acid

Database IDs

• MDL Number: MFCD12027243
• PubChem SID: 160998392
• PubChem CID: 23643231

CALCULATED PROPERTIES

• Acid pKa: 4.2124276
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4485558
• LogD (pH = 7.4): -3.1665168
• Log P: -0.14139837
• Molar Refractivity: 61.2791 cm^3
• Polarizability: 22.357634 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false