[(2S)-2-amino-1-(dimethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl] 2,2,2-trifluoroacetate

C10H13F3N4O3 — CID 140533193

IUPAC[(2S)-2-amino-1-(dimethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl] 2,2,2-trifluoroacetate
SMILESCN(C)C(=O)[C@](N)(Cc1cnc[nH]1)OC(=O)C(F)(F)F
InChIInChI=1S/C10H13F3N4O3/c1-17(2)7(18)9(14,3-6-4-15-5-16-6)20-8(19)10(11,12)13/h4-5H,3,14H2,1-2H3,(H,15,16)/t9-/m0/s1
InChIKeyJUAYTNHKNPVOAK-VIFPVBQESA-N
MW294.23 g/mol
LogP-0.20
Rot. Bonds4

About [(2S)-2-amino-1-(dimethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl] 2,2,2-trifluoroacetate

[(2S)-2-amino-1-(dimethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 140533193) has the molecular formula C10H13F3N4O3 and a molecular weight of 294.23 g/mol. Its IUPAC name is [(2S)-2-amino-1-(dimethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S)-2-amino-1-(dimethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl] 2,2,2-trifluoroacetate
PubChem CID140533193
Molecular FormulaC10H13F3N4O3
Molecular Weight294.23 g/mol
Exact Mass294.09
IUPAC Name[(2S)-2-amino-1-(dimethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl] 2,2,2-trifluoroacetate
SMILESCN(C)C(=O)[C@](N)(Cc1cnc[nH]1)OC(=O)C(F)(F)F
InChIInChI=1S/C10H13F3N4O3/c1-17(2)7(18)9(14,3-6-4-15-5-16-6)20-8(19)10(11,12)13/h4-5H,3,14H2,1-2H3,(H,15,16)/t9-/m0/s1
InChIKeyJUAYTNHKNPVOAK-VIFPVBQESA-N
XLogP-0.20
TPSA101.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-1-(dimethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2S)-2-amino-1-(dimethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl] 2,2,2-trifluoroacetate (CID 140533193) is [(2S)-2-amino-1-(dimethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S)-2-amino-1-(dimethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2S)-2-amino-1-(dimethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl] 2,2,2-trifluoroacetate is CN(C)C(=O)[C@](N)(Cc1cnc[nH]1)OC(=O)C(F)(F)F.
What is the InChIKey of [(2S)-2-amino-1-(dimethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is JUAYTNHKNPVOAK-VIFPVBQESA-N. The full InChI is InChI=1S/C10H13F3N4O3/c1-17(2)7(18)9(14,3-6-4-15-5-16-6)20-8(19)10(11,12)13/h4-5H,3,14H2,1-2H3,(H,15,16)/t9-/m0/s1.
What are the key properties of [(2S)-2-amino-1-(dimethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl] 2,2,2-trifluoroacetate?
[(2S)-2-amino-1-(dimethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 294.23 g/mol, XLogP of -0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-1-(dimethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140533193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).