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

C7H7F3N2O2S — CID 122049368

IUPAC(2S)-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid
SMILESC[C@H](Nc1ncc(C(F)(F)F)s1)C(=O)O
InChIInChI=1S/C7H7F3N2O2S/c1-3(5(13)14)12-6-11-2-4(15-6)7(8,9)10/h2-3H,1H3,(H,11,12)(H,13,14)/t3-/m0/s1
InChIKeySBIVSACFBZYAAF-VKHMYHEASA-N
MW240.21 g/mol
LogP2.05
Rot. Bonds3

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

(2S)-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid (PubChem CID 122049368) has the molecular formula C7H7F3N2O2S and a molecular weight of 240.21 g/mol. Its IUPAC name is (2S)-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid
PubChem CID122049368
Molecular FormulaC7H7F3N2O2S
Molecular Weight240.21 g/mol
Exact Mass240.02
IUPAC Name(2S)-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid
SMILESC[C@H](Nc1ncc(C(F)(F)F)s1)C(=O)O
InChIInChI=1S/C7H7F3N2O2S/c1-3(5(13)14)12-6-11-2-4(15-6)7(8,9)10/h2-3H,1H3,(H,11,12)(H,13,14)/t3-/m0/s1
InChIKeySBIVSACFBZYAAF-VKHMYHEASA-N
XLogP2.05
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 3,3,3-trifluoro-2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-(propionylamino)propanoate
CID 5103390
2-[(5-Methyl-2-thiazolyl)amino]-2-oxoacetic acid
CID 12831783
Methyl 2-(acetylamino)-3,3,3-trifluoro-2-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate
CID 24776168
N-ethyl-5-methyl-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid
CID 87961106
methyl (2R)-3,3,3-trifluoro-2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-(propanoylamino)propanoate
CID 1716889
methyl (2S)-3,3,3-trifluoro-2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-(propanoylamino)propanoate
CID 1716890
methyl (2S)-2-acetamido-3,3,3-trifluoro-2-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate
CID 1716891
methyl (2R)-2-acetamido-3,3,3-trifluoro-2-[(5-methyl-1,3-thiazol-2-yl)amino]propanoate
CID 1716892
2-[(5-Methyl-1,3-thiazol-2-yl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265645
3,3,3-Trifluoro-2-methyl-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid
CID 79799253
2-(3,3,3-Trifluoropropylamino)-1,3-thiazole-5-carboxylic acid
CID 80571433
2-(4,4,4-Trifluorobutan-2-ylamino)-1,3-thiazole-5-carboxylic acid
CID 105944857

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid (CID 122049368) is (2S)-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid is C[C@H](Nc1ncc(C(F)(F)F)s1)C(=O)O.
What is the InChIKey of (2S)-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid?
The InChIKey is SBIVSACFBZYAAF-VKHMYHEASA-N. The full InChI is InChI=1S/C7H7F3N2O2S/c1-3(5(13)14)12-6-11-2-4(15-6)7(8,9)10/h2-3H,1H3,(H,11,12)(H,13,14)/t3-/m0/s1.
What are the key properties of (2S)-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid?
(2S)-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid has a molecular weight of 240.21 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid is sourced from PubChem (CID 122049368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).