tert-butyl (2R,3S)-3-amino-2-tert-butylsulfanyl-4,4,4-trifluorobutanoate

C12H22F3NO2S — CID 10859593

IUPACtert-butyl (2R,3S)-3-amino-2-tert-butylsulfanyl-4,4,4-trifluorobutanoate
SMILESCC(C)(C)OC(=O)[C@H](SC(C)(C)C)[C@@H](N)C(F)(F)F
InChIInChI=1S/C12H22F3NO2S/c1-10(2,3)18-9(17)7(19-11(4,5)6)8(16)12(13,14)15/h7-8H,16H2,1-6H3/t7-,8-/m1/s1
InChIKeyPHRVYQSZCKNKFZ-HTQZYQBOSA-N
MW301.37 g/mol
LogP3.12
Rot. Bonds3

About tert-butyl (2R,3S)-3-amino-2-tert-butylsulfanyl-4,4,4-trifluorobutanoate

tert-butyl (2R,3S)-3-amino-2-tert-butylsulfanyl-4,4,4-trifluorobutanoate (PubChem CID 10859593) has the molecular formula C12H22F3NO2S and a molecular weight of 301.37 g/mol. Its IUPAC name is tert-butyl (2R,3S)-3-amino-2-tert-butylsulfanyl-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-3-amino-2-tert-butylsulfanyl-4,4,4-trifluorobutanoate
PubChem CID10859593
Molecular FormulaC12H22F3NO2S
Molecular Weight301.37 g/mol
Exact Mass301.13
IUPAC Nametert-butyl (2R,3S)-3-amino-2-tert-butylsulfanyl-4,4,4-trifluorobutanoate
SMILESCC(C)(C)OC(=O)[C@H](SC(C)(C)C)[C@@H](N)C(F)(F)F
InChIInChI=1S/C12H22F3NO2S/c1-10(2,3)18-9(17)7(19-11(4,5)6)8(16)12(13,14)15/h7-8H,16H2,1-6H3/t7-,8-/m1/s1
InChIKeyPHRVYQSZCKNKFZ-HTQZYQBOSA-N
XLogP3.12
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-3-amino-2-tert-butylsulfanyl-4,4,4-trifluorobutanoate?
The IUPAC name of tert-butyl (2R,3S)-3-amino-2-tert-butylsulfanyl-4,4,4-trifluorobutanoate (CID 10859593) is tert-butyl (2R,3S)-3-amino-2-tert-butylsulfanyl-4,4,4-trifluorobutanoate.
What is the SMILES notation for tert-butyl (2R,3S)-3-amino-2-tert-butylsulfanyl-4,4,4-trifluorobutanoate?
The canonical SMILES for tert-butyl (2R,3S)-3-amino-2-tert-butylsulfanyl-4,4,4-trifluorobutanoate is CC(C)(C)OC(=O)[C@H](SC(C)(C)C)[C@@H](N)C(F)(F)F.
What is the InChIKey of tert-butyl (2R,3S)-3-amino-2-tert-butylsulfanyl-4,4,4-trifluorobutanoate?
The InChIKey is PHRVYQSZCKNKFZ-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H22F3NO2S/c1-10(2,3)18-9(17)7(19-11(4,5)6)8(16)12(13,14)15/h7-8H,16H2,1-6H3/t7-,8-/m1/s1.
What are the key properties of tert-butyl (2R,3S)-3-amino-2-tert-butylsulfanyl-4,4,4-trifluorobutanoate?
tert-butyl (2R,3S)-3-amino-2-tert-butylsulfanyl-4,4,4-trifluorobutanoate has a molecular weight of 301.37 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-3-amino-2-tert-butylsulfanyl-4,4,4-trifluorobutanoate is sourced from PubChem (CID 10859593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).