4-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]pentanoic acid

C11H13F3N2O3S — CID 84557966

IUPAC4-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]pentanoic acid
SMILESCC(C)CC(NC(=O)c1scnc1C(F)(F)F)C(=O)O
InChIInChI=1S/C11H13F3N2O3S/c1-5(2)3-6(10(18)19)16-9(17)7-8(11(12,13)14)15-4-20-7/h4-6H,3H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyCTLMJSWZNQWHPT-UHFFFAOYSA-N
MW310.30 g/mol
LogP2.39
Rot. Bonds5

About 4-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]pentanoic acid

4-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]pentanoic acid (PubChem CID 84557966) has the molecular formula C11H13F3N2O3S and a molecular weight of 310.30 g/mol. Its IUPAC name is 4-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]pentanoic acid
PubChem CID84557966
Molecular FormulaC11H13F3N2O3S
Molecular Weight310.30 g/mol
Exact Mass310.06
IUPAC Name4-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]pentanoic acid
SMILESCC(C)CC(NC(=O)c1scnc1C(F)(F)F)C(=O)O
InChIInChI=1S/C11H13F3N2O3S/c1-5(2)3-6(10(18)19)16-9(17)7-8(11(12,13)14)15-4-20-7/h4-6H,3H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyCTLMJSWZNQWHPT-UHFFFAOYSA-N
XLogP2.39
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-1,3-thiazole-5-carboxamide
CID 94029587
(2S)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]heptanoic acid
CID 97337438
4-methyl-N-(1,1,1-trifluoro-2-hydroxypentan-3-yl)-1,3-thiazole-5-carboxamide
CID 132970733
2-[(4-Methyl-1,3-thiazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258546
3,3,3-Trifluoro-2-methyl-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 79795820
11-[[4-(Trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]undecanoic acid
CID 84556520
2-[[4-(Trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]pentanedioic acid
CID 84556524
5-Amino-5-oxo-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]pentanoic acid
CID 84556525
1-[4-(Trifluoromethyl)-1,3-thiazole-5-carbonyl]piperidine-3-carboxylic acid
CID 84557089
3-[[4-(Trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]propanoic acid
CID 84557737
N-(1-hydroxybutan-2-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 84557846
6-[[4-(Trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]hexanoic acid
CID 84557847

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]pentanoic acid?
The IUPAC name of 4-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]pentanoic acid (CID 84557966) is 4-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]pentanoic acid is CC(C)CC(NC(=O)c1scnc1C(F)(F)F)C(=O)O.
What is the InChIKey of 4-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]pentanoic acid?
The InChIKey is CTLMJSWZNQWHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O3S/c1-5(2)3-6(10(18)19)16-9(17)7-8(11(12,13)14)15-4-20-7/h4-6H,3H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]pentanoic acid?
4-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]pentanoic acid has a molecular weight of 310.30 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 84557966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).