2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butyl]sulfanylbutanoic acid

C11H15F3N2O3S2 — CID 170769834

IUPAC2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butyl]sulfanylbutanoic acid
SMILESNC(CCSCCC(O)(c1nccs1)C(F)(F)F)C(=O)O
InChIInChI=1S/C11H15F3N2O3S2/c12-11(13,14)10(19,9-16-3-6-21-9)2-5-20-4-1-7(15)8(17)18/h3,6-7,19H,1-2,4-5,15H2,(H,17,18)
InChIKeyASJBBZXTFJEETL-UHFFFAOYSA-N
MW344.38 g/mol
LogP1.82
Rot. Bonds8

About 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butyl]sulfanylbutanoic acid

2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butyl]sulfanylbutanoic acid (PubChem CID 170769834) has the molecular formula C11H15F3N2O3S2 and a molecular weight of 344.38 g/mol. Its IUPAC name is 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butyl]sulfanylbutanoic acid
PubChem CID170769834
Molecular FormulaC11H15F3N2O3S2
Molecular Weight344.38 g/mol
Exact Mass344.05
IUPAC Name2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butyl]sulfanylbutanoic acid
SMILESNC(CCSCCC(O)(c1nccs1)C(F)(F)F)C(=O)O
InChIInChI=1S/C11H15F3N2O3S2/c12-11(13,14)10(19,9-16-3-6-21-9)2-5-20-4-1-7(15)8(17)18/h3,6-7,19H,1-2,4-5,15H2,(H,17,18)
InChIKeyASJBBZXTFJEETL-UHFFFAOYSA-N
XLogP1.82
TPSA96.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butyl]sulfanylbutanoic acid (CID 170769834) is 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butyl]sulfanylbutanoic acid is NC(CCSCCC(O)(c1nccs1)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butyl]sulfanylbutanoic acid?
The InChIKey is ASJBBZXTFJEETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O3S2/c12-11(13,14)10(19,9-16-3-6-21-9)2-5-20-4-1-7(15)8(17)18/h3,6-7,19H,1-2,4-5,15H2,(H,17,18).
What are the key properties of 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butyl]sulfanylbutanoic acid?
2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butyl]sulfanylbutanoic acid has a molecular weight of 344.38 g/mol, XLogP of 1.82, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(1,3-thiazol-2-yl)butyl]sulfanylbutanoic acid is sourced from PubChem (CID 170769834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).