tert-butyl 2-amino-4-(4,4,4-trifluorobutylsulfanyl)butanoate

C12H22F3NO2S — CID 170770733

IUPACtert-butyl 2-amino-4-(4,4,4-trifluorobutylsulfanyl)butanoate
SMILESCC(C)(C)OC(=O)C(N)CCSCCCC(F)(F)F
InChIInChI=1S/C12H22F3NO2S/c1-11(2,3)18-10(17)9(16)5-8-19-7-4-6-12(13,14)15/h9H,4-8,16H2,1-3H3
InChIKeyBDCRIHSAJVYWQA-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.12
Rot. Bonds7

About tert-butyl 2-amino-4-(4,4,4-trifluorobutylsulfanyl)butanoate

tert-butyl 2-amino-4-(4,4,4-trifluorobutylsulfanyl)butanoate (PubChem CID 170770733) has the molecular formula C12H22F3NO2S and a molecular weight of 301.37 g/mol. Its IUPAC name is tert-butyl 2-amino-4-(4,4,4-trifluorobutylsulfanyl)butanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-4-(4,4,4-trifluorobutylsulfanyl)butanoate
PubChem CID170770733
Molecular FormulaC12H22F3NO2S
Molecular Weight301.37 g/mol
Exact Mass301.13
IUPAC Nametert-butyl 2-amino-4-(4,4,4-trifluorobutylsulfanyl)butanoate
SMILESCC(C)(C)OC(=O)C(N)CCSCCCC(F)(F)F
InChIInChI=1S/C12H22F3NO2S/c1-11(2,3)18-10(17)9(16)5-8-19-7-4-6-12(13,14)15/h9H,4-8,16H2,1-3H3
InChIKeyBDCRIHSAJVYWQA-UHFFFAOYSA-N
XLogP3.12
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 tert-butyl 2-amino-4-(4,4,4-trifluorobutylsulfanyl)butanoate?
The IUPAC name of tert-butyl 2-amino-4-(4,4,4-trifluorobutylsulfanyl)butanoate (CID 170770733) is tert-butyl 2-amino-4-(4,4,4-trifluorobutylsulfanyl)butanoate.
What is the SMILES notation for tert-butyl 2-amino-4-(4,4,4-trifluorobutylsulfanyl)butanoate?
The canonical SMILES for tert-butyl 2-amino-4-(4,4,4-trifluorobutylsulfanyl)butanoate is CC(C)(C)OC(=O)C(N)CCSCCCC(F)(F)F.
What is the InChIKey of tert-butyl 2-amino-4-(4,4,4-trifluorobutylsulfanyl)butanoate?
The InChIKey is BDCRIHSAJVYWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO2S/c1-11(2,3)18-10(17)9(16)5-8-19-7-4-6-12(13,14)15/h9H,4-8,16H2,1-3H3.
What are the key properties of tert-butyl 2-amino-4-(4,4,4-trifluorobutylsulfanyl)butanoate?
tert-butyl 2-amino-4-(4,4,4-trifluorobutylsulfanyl)butanoate has a molecular weight of 301.37 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-4-(4,4,4-trifluorobutylsulfanyl)butanoate is sourced from PubChem (CID 170770733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).