methyl (2S)-3-[2-(4-tert-butylphenyl)-1H-imidazol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate

C19H22F3N3O3 — CID 135019826

IUPACmethyl (2S)-3-[2-(4-tert-butylphenyl)-1H-imidazol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1cnc(-c2ccc(C(C)(C)C)cc2)[nH]1)NC(=O)C(F)(F)F
InChIInChI=1S/C19H22F3N3O3/c1-18(2,3)12-7-5-11(6-8-12)15-23-10-13(24-15)9-14(16(26)28-4)25-17(27)19(20,21)22/h5-8,10,14H,9H2,1-4H3,(H,23,24)(H,25,27)/t14-/m0/s1
InChIKeyISAXWLZCSNQYPK-AWEZNQCLSA-N
MW397.40 g/mol
LogP3.14
Rot. Bonds5

About methyl (2S)-3-[2-(4-tert-butylphenyl)-1H-imidazol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate

methyl (2S)-3-[2-(4-tert-butylphenyl)-1H-imidazol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 135019826) has the molecular formula C19H22F3N3O3 and a molecular weight of 397.40 g/mol. Its IUPAC name is methyl (2S)-3-[2-(4-tert-butylphenyl)-1H-imidazol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[2-(4-tert-butylphenyl)-1H-imidazol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID135019826
Molecular FormulaC19H22F3N3O3
Molecular Weight397.40 g/mol
Exact Mass397.16
IUPAC Namemethyl (2S)-3-[2-(4-tert-butylphenyl)-1H-imidazol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1cnc(-c2ccc(C(C)(C)C)cc2)[nH]1)NC(=O)C(F)(F)F
InChIInChI=1S/C19H22F3N3O3/c1-18(2,3)12-7-5-11(6-8-12)15-23-10-13(24-15)9-14(16(26)28-4)25-17(27)19(20,21)22/h5-8,10,14H,9H2,1-4H3,(H,23,24)(H,25,27)/t14-/m0/s1
InChIKeyISAXWLZCSNQYPK-AWEZNQCLSA-N
XLogP3.14
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-3-(2-tert-butyl-1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11088521
methyl 3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 550126
[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1H-imidazol-5-yl]methyl 2-methylpropanoate
CID 10295000
methyl (2R)-3-(4-iodophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 162568507
methyl 3,3-dimethyl-5-(2-phenyl-1H-imidazol-5-yl)pentanoate
CID 147807943
methyl (2S)-3-(1-propan-2-ylimidazol-4-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 25148715
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-(3,5-difluoro-4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 588835
methyl (2S)-2-amino-3-(2-tert-butyl-1H-imidazol-5-yl)propanoate
CID 44597599
4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 3531744
2-(4-tert-butylphenyl)-5-methyl-1H-imidazole
CID 44512575
methyl 2-(2,2-dimethylpropanoylamino)-3-(5-hydroxy-2-pyridinyl)propanoate
CID 59079990

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[2-(4-tert-butylphenyl)-1H-imidazol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of methyl (2S)-3-[2-(4-tert-butylphenyl)-1H-imidazol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 135019826) is methyl (2S)-3-[2-(4-tert-butylphenyl)-1H-imidazol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[2-(4-tert-butylphenyl)-1H-imidazol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for methyl (2S)-3-[2-(4-tert-butylphenyl)-1H-imidazol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate is COC(=O)[C@H](Cc1cnc(-c2ccc(C(C)(C)C)cc2)[nH]1)NC(=O)C(F)(F)F.
What is the InChIKey of methyl (2S)-3-[2-(4-tert-butylphenyl)-1H-imidazol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is ISAXWLZCSNQYPK-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22F3N3O3/c1-18(2,3)12-7-5-11(6-8-12)15-23-10-13(24-15)9-14(16(26)28-4)25-17(27)19(20,21)22/h5-8,10,14H,9H2,1-4H3,(H,23,24)(H,25,27)/t14-/m0/s1.
What are the key properties of methyl (2S)-3-[2-(4-tert-butylphenyl)-1H-imidazol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
methyl (2S)-3-[2-(4-tert-butylphenyl)-1H-imidazol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 397.40 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[2-(4-tert-butylphenyl)-1H-imidazol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 135019826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).