(4S)-5-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-oxo-4-{[(2S)-5-oxopyrrolidin-2-yl]formamido}pentanoic acid

• ChemBase ID: 105080
• Molecular Formular: C15H22N4O6
• Molecular Mass: 354.35838
• Monoisotopic Mass: 354.15393444
• SMILES: NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCC(=O)N1
• Canonical SMILES: OC(=O)CC[C@@H](C(=O)N1CCC[C@H]1C(=O)N)NC(=O)[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C15H22N4O6/c16-13(23)10-2-1-7-19(10)15(25)9(4-6-12(21)22)18-14(24)8-3-5-11(20)17-8/h8-10H,1-7H2,(H2,16,23)(H,17,20)(H,18,24)(H,21,22)/t8-,9-,10-/m0/s1
• InChIKey: HYZBGWLLSXSYLX-GUBZILKMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-5-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-oxo-4-{[(2S)-5-oxopyrrolidin-2-yl]formamido}pentanoic acid
• IUPAC Traditional name: (4S)-5-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-oxo-4-{[(2S)-5-oxopyrrolidin-2-yl]formamido}pentanoic acid
• Synonyms: PyroGLU-GLU-PRO AMIDE

Database IDs

• CAS Number: 85541-78-2
• PubChem SID: 162092166
• PubChem CID: 122148

CALCULATED PROPERTIES

• Acid pKa: 4.174834
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -4.192668
• LogD (pH = 7.4): -5.900612
• Log P: -2.8501353
• Molar Refractivity: 82.9843 cm^3
• Polarizability: 32.524544 Å^3
• Polar Surface Area: 158.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 02158452

Purity: 97%
TRH-related peptide

REFERENCES

• Cockle, S.M., et al., J. Biol. Chem. , 264 : 7788, (1989).