(2S)-2-[methyl-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]amino]butanoic acid

C10H13F3N2O2S — CID 166302037

IUPAC(2S)-2-[methyl-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]amino]butanoic acid
SMILESCC[C@@H](C(=O)O)N(C)Cc1cnc(C(F)(F)F)s1
InChIInChI=1S/C10H13F3N2O2S/c1-3-7(8(16)17)15(2)5-6-4-14-9(18-6)10(11,12)13/h4,7H,3,5H2,1-2H3,(H,16,17)/t7-/m0/s1
InChIKeyCLPKQEXNPXYJJI-ZETCQYMHSA-N
MW282.29 g/mol
LogP2.46
Rot. Bonds5

About (2S)-2-[methyl-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]amino]butanoic acid

(2S)-2-[methyl-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]amino]butanoic acid (PubChem CID 166302037) has the molecular formula C10H13F3N2O2S and a molecular weight of 282.29 g/mol. Its IUPAC name is (2S)-2-[methyl-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[methyl-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]amino]butanoic acid
PubChem CID166302037
Molecular FormulaC10H13F3N2O2S
Molecular Weight282.29 g/mol
Exact Mass282.06
IUPAC Name(2S)-2-[methyl-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]amino]butanoic acid
SMILESCC[C@@H](C(=O)O)N(C)Cc1cnc(C(F)(F)F)s1
InChIInChI=1S/C10H13F3N2O2S/c1-3-7(8(16)17)15(2)5-6-4-14-9(18-6)10(11,12)13/h4,7H,3,5H2,1-2H3,(H,16,17)/t7-/m0/s1
InChIKeyCLPKQEXNPXYJJI-ZETCQYMHSA-N
XLogP2.46
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 2-[(2-ethyl-1,3-thiazol-5-yl)methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]acetate
CID 72106116
2-[(2-Methyl-1,3-thiazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257702
3,3,3-Trifluoro-2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid
CID 79789661
2-[(2-Methyl-1,3-thiazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 108041042
2-[1,3-Thiazol-5-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 112641443
3,3,3-Trifluoro-2-methyl-2-(1,3-thiazol-5-ylmethylamino)propanoic acid
CID 112641452
2-[1-(1,3-Thiazol-5-yl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 116202810
4,4,4-Trifluoro-2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]butanoic acid
CID 121642761
2-[Ethyl-[3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]cyclobutyl]amino]acetic acid
CID 122042384
2-[4-[(2-Methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]butanoic acid;2,2,2-trifluoroacetic acid
CID 132382344
1-{5-[(Dimethylamino)methyl]-1,3-thiazol-2-yl}-2,2-difluorocyclopropane-1-carboxylic acid
CID 165629737
2-{N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2,2,2-trifluoroacetamido}acetic acid
CID 165921674

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]amino]butanoic acid?
The IUPAC name of (2S)-2-[methyl-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]amino]butanoic acid (CID 166302037) is (2S)-2-[methyl-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-[methyl-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-[methyl-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]amino]butanoic acid is CC[C@@H](C(=O)O)N(C)Cc1cnc(C(F)(F)F)s1.
What is the InChIKey of (2S)-2-[methyl-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]amino]butanoic acid?
The InChIKey is CLPKQEXNPXYJJI-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H13F3N2O2S/c1-3-7(8(16)17)15(2)5-6-4-14-9(18-6)10(11,12)13/h4,7H,3,5H2,1-2H3,(H,16,17)/t7-/m0/s1.
What are the key properties of (2S)-2-[methyl-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]amino]butanoic acid?
(2S)-2-[methyl-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]amino]butanoic acid has a molecular weight of 282.29 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]amino]butanoic acid is sourced from PubChem (CID 166302037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).