(2S)-N-(carbamoylmethyl)-3-(1H-imidazol-5-yl)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamide trifluoroacetic acid hydrate

• ChemBase ID: 153405
• Molecular Formular: C15H21F3N6O7
• Molecular Mass: 454.3584496
• Monoisotopic Mass: 454.1423817
• SMILES: c1c([nH]cn1)C[C@@H](C(=O)NCC(=O)N)NC(=O)[C@@H]1CCC(=O)N1.C(=O)(C(F)(F)F)O.O
• Canonical SMILES: OC(=O)C(F)(F)F.NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)N1)Cc1[nH]cnc1.O
• InChI: InChI=1S/C13H18N6O4.C2HF3O2.H2O/c14-10(20)5-16-12(22)9(3-7-4-15-6-17-7)19-13(23)8-1-2-11(21)18-8;3-2(4,5)1(6)7;/h4,6,8-9H,1-3,5H2,(H2,14,20)(H,15,17)(H,16,22)(H,18,21)(H,19,23);(H,6,7);1H2/t8-,9-;;/m0../s1
• InChIKey: USTKPIRPLXGRSE-CDEWPDHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(carbamoylmethyl)-3-(1H-imidazol-5-yl)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamide trifluoroacetic acid hydrate
• IUPAC Traditional name: (2S)-N-(carbamoylmethyl)-3-(3H-imidazol-4-yl)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamide trifluoroacetic acid hydrate
• Synonyms: pGlu-His-Gly amide trifluoroacetate salt hydrate

Database IDs

• PubChem SID: 24898484; 162247544
• PubChem CID: 16219850

CALCULATED PROPERTIES

• Acid pKa: 11.039565
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -4.6364264
• LogD (pH = 7.4): -4.1719255
• Log P: -4.1092587
• Molar Refractivity: 77.5726 cm^3
• Polarizability: 29.874422 Å^3
• Polar Surface Area: 159.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• 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)
• Empirical Formula (Hill Notation): C13H18N6O4 · xC2HF3O2 · yH2O