4-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid

C12H15F3N2O4S — CID 119171134

IUPAC4-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid
SMILESCc1csc(C(O)(CC(=O)NCCCC(=O)O)C(F)(F)F)n1
InChIInChI=1S/C12H15F3N2O4S/c1-7-6-22-10(17-7)11(21,12(13,14)15)5-8(18)16-4-2-3-9(19)20/h6,21H,2-5H2,1H3,(H,16,18)(H,19,20)
InChIKeyAIKHPCBOTBVFDI-UHFFFAOYSA-N
MW340.32 g/mol
LogP1.57
Rot. Bonds7

About 4-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid

4-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid (PubChem CID 119171134) has the molecular formula C12H15F3N2O4S and a molecular weight of 340.32 g/mol. Its IUPAC name is 4-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid
PubChem CID119171134
Molecular FormulaC12H15F3N2O4S
Molecular Weight340.32 g/mol
Exact Mass340.07
IUPAC Name4-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid
SMILESCc1csc(C(O)(CC(=O)NCCCC(=O)O)C(F)(F)F)n1
InChIInChI=1S/C12H15F3N2O4S/c1-7-6-22-10(17-7)11(21,12(13,14)15)5-8(18)16-4-2-3-9(19)20/h6,21H,2-5H2,1H3,(H,16,18)(H,19,20)
InChIKeyAIKHPCBOTBVFDI-UHFFFAOYSA-N
XLogP1.57
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.32
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide
CID 95148779
3-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid
CID 119221645
4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 47802762
(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 95761924
N-[(2-chlorophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide
CID 47801553
(3R)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide
CID 95359193
2-methyl-2-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid
CID 119199847
(3R)-N-[(4-cyanophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide
CID 52521399
methyl 1-[[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]methyl]cyclopentane-1-carboxylate
CID 95784954
1-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]cyclopentane-1-carboxylic acid
CID 119176829
(3S)-N-(1-adamantyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide
CID 95203632
4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-N-phenylmethoxybutanamide
CID 51128862

Frequently Asked Questions

What is the IUPAC name of 4-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid?
The IUPAC name of 4-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid (CID 119171134) is 4-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid?
The canonical SMILES for 4-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid is Cc1csc(C(O)(CC(=O)NCCCC(=O)O)C(F)(F)F)n1.
What is the InChIKey of 4-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid?
The InChIKey is AIKHPCBOTBVFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O4S/c1-7-6-22-10(17-7)11(21,12(13,14)15)5-8(18)16-4-2-3-9(19)20/h6,21H,2-5H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 4-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid?
4-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid has a molecular weight of 340.32 g/mol, XLogP of 1.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid is sourced from PubChem (CID 119171134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).