methyl (2S)-3-(1-propan-2-ylimidazol-4-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate

C12H16F3N3O3 — CID 25148715

IUPACmethyl (2S)-3-(1-propan-2-ylimidazol-4-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1cn(C(C)C)cn1)NC(=O)C(F)(F)F
InChIInChI=1S/C12H16F3N3O3/c1-7(2)18-5-8(16-6-18)4-9(10(19)21-3)17-11(20)12(13,14)15/h5-7,9H,4H2,1-3H3,(H,17,20)/t9-/m0/s1
InChIKeyQFBQCYFGQKUFCW-VIFPVBQESA-N
MW307.27 g/mol
LogP1.23
Rot. Bonds5

About methyl (2S)-3-(1-propan-2-ylimidazol-4-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate

methyl (2S)-3-(1-propan-2-ylimidazol-4-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 25148715) has the molecular formula C12H16F3N3O3 and a molecular weight of 307.27 g/mol. Its IUPAC name is methyl (2S)-3-(1-propan-2-ylimidazol-4-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(1-propan-2-ylimidazol-4-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID25148715
Molecular FormulaC12H16F3N3O3
Molecular Weight307.27 g/mol
Exact Mass307.11
IUPAC Namemethyl (2S)-3-(1-propan-2-ylimidazol-4-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1cn(C(C)C)cn1)NC(=O)C(F)(F)F
InChIInChI=1S/C12H16F3N3O3/c1-7(2)18-5-8(16-6-18)4-9(10(19)21-3)17-11(20)12(13,14)15/h5-7,9H,4H2,1-3H3,(H,17,20)/t9-/m0/s1
InChIKeyQFBQCYFGQKUFCW-VIFPVBQESA-N
XLogP1.23
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1-propan-2-ylimidazol-4-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of methyl (2S)-3-(1-propan-2-ylimidazol-4-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 25148715) is methyl (2S)-3-(1-propan-2-ylimidazol-4-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(1-propan-2-ylimidazol-4-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for methyl (2S)-3-(1-propan-2-ylimidazol-4-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate is COC(=O)[C@H](Cc1cn(C(C)C)cn1)NC(=O)C(F)(F)F.
What is the InChIKey of methyl (2S)-3-(1-propan-2-ylimidazol-4-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is QFBQCYFGQKUFCW-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16F3N3O3/c1-7(2)18-5-8(16-6-18)4-9(10(19)21-3)17-11(20)12(13,14)15/h5-7,9H,4H2,1-3H3,(H,17,20)/t9-/m0/s1.
What are the key properties of methyl (2S)-3-(1-propan-2-ylimidazol-4-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
methyl (2S)-3-(1-propan-2-ylimidazol-4-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 307.27 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(1-propan-2-ylimidazol-4-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 25148715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).