3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]propanoic acid

C8H8F3N3O3S — CID 122074704

IUPAC3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)Nc1nc(C(F)(F)F)cs1
InChIInChI=1S/C8H8F3N3O3S/c9-8(10,11)4-3-18-7(13-4)14-6(17)12-2-1-5(15)16/h3H,1-2H2,(H,15,16)(H2,12,13,14,17)
InChIKeyYLTIUZZMZLUIAJ-UHFFFAOYSA-N
MW283.23 g/mol
LogP1.76
Rot. Bonds4

About 3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]propanoic acid

3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]propanoic acid (PubChem CID 122074704) has the molecular formula C8H8F3N3O3S and a molecular weight of 283.23 g/mol. Its IUPAC name is 3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]propanoic acid
PubChem CID122074704
Molecular FormulaC8H8F3N3O3S
Molecular Weight283.23 g/mol
Exact Mass283.02
IUPAC Name3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)Nc1nc(C(F)(F)F)cs1
InChIInChI=1S/C8H8F3N3O3S/c9-8(10,11)4-3-18-7(13-4)14-6(17)12-2-1-5(15)16/h3H,1-2H2,(H,15,16)(H2,12,13,14,17)
InChIKeyYLTIUZZMZLUIAJ-UHFFFAOYSA-N
XLogP1.76
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-2-yl]carbamoylamino]butanoic acid
CID 122094408
3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanoic acid
CID 122074663
3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]propanoic acid
CID 122091221
3-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 39176012
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea
CID 75418910
3-(1,3,4-thiadiazol-2-ylcarbamoylamino)propanoic acid
CID 61192939
5-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid
CID 82014725
4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
CID 6465782
2-[2-(2,2,2-trifluoroethylcarbamoylamino)-1,3-thiazol-4-yl]acetic acid
CID 113462949
2-methyl-2-phenyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide
CID 78863556
1,1-bis(prop-2-enyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea
CID 78874535
1-(1-piperidin-1-ylpropan-2-yl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea
CID 78874909

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]propanoic acid (CID 122074704) is 3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]propanoic acid is O=C(O)CCNC(=O)Nc1nc(C(F)(F)F)cs1.
What is the InChIKey of 3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]propanoic acid?
The InChIKey is YLTIUZZMZLUIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O3S/c9-8(10,11)4-3-18-7(13-4)14-6(17)12-2-1-5(15)16/h3H,1-2H2,(H,15,16)(H2,12,13,14,17).
What are the key properties of 3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]propanoic acid?
3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]propanoic acid has a molecular weight of 283.23 g/mol, XLogP of 1.76, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 122074704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).