methyl (2S)-3-(2-tert-butyl-1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate

C13H18F3N3O3 — CID 11088521

IUPACmethyl (2S)-3-(2-tert-butyl-1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1cnc(C(C)(C)C)[nH]1)NC(=O)C(F)(F)F
InChIInChI=1S/C13H18F3N3O3/c1-12(2,3)10-17-6-7(18-10)5-8(9(20)22-4)19-11(21)13(14,15)16/h6,8H,5H2,1-4H3,(H,17,18)(H,19,21)/t8-/m0/s1
InChIKeySUTCNRGCEMBUKQ-QMMMGPOBSA-N
MW321.30 g/mol
LogP1.47
Rot. Bonds4

About methyl (2S)-3-(2-tert-butyl-1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate

methyl (2S)-3-(2-tert-butyl-1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 11088521) has the molecular formula C13H18F3N3O3 and a molecular weight of 321.30 g/mol. Its IUPAC name is methyl (2S)-3-(2-tert-butyl-1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(2-tert-butyl-1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID11088521
Molecular FormulaC13H18F3N3O3
Molecular Weight321.30 g/mol
Exact Mass321.13
IUPAC Namemethyl (2S)-3-(2-tert-butyl-1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1cnc(C(C)(C)C)[nH]1)NC(=O)C(F)(F)F
InChIInChI=1S/C13H18F3N3O3/c1-12(2,3)10-17-6-7(18-10)5-8(9(20)22-4)19-11(21)13(14,15)16/h6,8H,5H2,1-4H3,(H,17,18)(H,19,21)/t8-/m0/s1
InChIKeySUTCNRGCEMBUKQ-QMMMGPOBSA-N
XLogP1.47
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-3-(2-tert-butyl-1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate with MolForge

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Related Compounds

methyl (2S)-3-[2-(4-tert-butylphenyl)-1H-imidazol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 135019826
methyl (2S)-2-amino-3-(2-tert-butyl-1H-imidazol-5-yl)propanoate
CID 44597599
methyl 3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 550126
methyl (2R)-3-(4-iodophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 162568507
methyl (2S)-3-(1-propan-2-ylimidazol-4-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 25148715
methyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 588835
methyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethylsulfanyl)propanoate
CID 10494353
4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 3531744
propan-2-yl (2S)-3-[2-[(1S)-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-1H-imidazol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 101010704
methyl 3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 167996387
methyl (2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 125409147
methyl (2S,3R)-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 134916413

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(2-tert-butyl-1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of methyl (2S)-3-(2-tert-butyl-1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 11088521) is methyl (2S)-3-(2-tert-butyl-1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(2-tert-butyl-1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for methyl (2S)-3-(2-tert-butyl-1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate is COC(=O)[C@H](Cc1cnc(C(C)(C)C)[nH]1)NC(=O)C(F)(F)F.
What is the InChIKey of methyl (2S)-3-(2-tert-butyl-1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is SUTCNRGCEMBUKQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H18F3N3O3/c1-12(2,3)10-17-6-7(18-10)5-8(9(20)22-4)19-11(21)13(14,15)16/h6,8H,5H2,1-4H3,(H,17,18)(H,19,21)/t8-/m0/s1.
What are the key properties of methyl (2S)-3-(2-tert-butyl-1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
methyl (2S)-3-(2-tert-butyl-1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 321.30 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(2-tert-butyl-1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 11088521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).