2-{3-carbamoyl-2-[(5-oxopyrrolidin-2-yl)formamido]propanamido}acetic acid

• ChemBase ID: 103881
• Molecular Formular: C11H16N4O6
• Molecular Mass: 300.26794
• Monoisotopic Mass: 300.10698425
• SMILES: NC(=O)CC(NC(=O)C1CCC(=O)N1)C(=O)NCC(=O)O
• Canonical SMILES: NC(=O)CC(C(=O)NCC(=O)O)NC(=O)C1CCC(=O)N1
• InChI: InChI=1S/C11H16N4O6/c12-7(16)3-6(10(20)13-4-9(18)19)15-11(21)5-1-2-8(17)14-5/h5-6H,1-4H2,(H2,12,16)(H,13,20)(H,14,17)(H,15,21)(H,18,19)
• InChIKey: HYMUIMPABXIACR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-carbamoyl-2-[(5-oxopyrrolidin-2-yl)formamido]propanamido}acetic acid
• IUPAC Traditional name: {3-carbamoyl-2-[(5-oxopyrrolidin-2-yl)formamido]propanamido}acetic acid
• Synonyms: pGlu-Asn-Gly; PyroGLU-ASN-GLY

Database IDs

• CAS Number: 73024-87-0
• MDL Number: MFCD00037887
• PubChem SID: 24898600; 162090963
• PubChem CID: 3971571

CALCULATED PROPERTIES

• Acid pKa: 3.5982716
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -5.877255
• LogD (pH = 7.4): -7.32395
• Log P: -3.9802265
• Molar Refractivity: 66.0463 cm^3
• Polarizability: 25.985657 Å^3
• Polar Surface Area: 167.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥97% (HPLC)

DETAILS

MP Biomedicals - 02153171

An aggression inducing peptide from patients with congenital generalized lipodystrophy.

REFERENCES

• Reichelt, K.L., et al., Psychopharmacology of Aggression, Sandler, M., ed., Raven Press, New York (1979).