3-[tert-butyl(trifluoromethylsulfonyl)amino]propanoic acid

C8H14F3NO4S — CID 60827847

IUPAC3-[tert-butyl(trifluoromethylsulfonyl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H14F3NO4S/c1-7(2,3)12(5-4-6(13)14)17(15,16)8(9,10)11/h4-5H2,1-3H3,(H,13,14)
InChIKeyULWJORBFZXPQBS-UHFFFAOYSA-N
MW277.26 g/mol
LogP1.41
Rot. Bonds4

About 3-[tert-butyl(trifluoromethylsulfonyl)amino]propanoic acid

3-[tert-butyl(trifluoromethylsulfonyl)amino]propanoic acid (PubChem CID 60827847) has the molecular formula C8H14F3NO4S and a molecular weight of 277.26 g/mol. Its IUPAC name is 3-[tert-butyl(trifluoromethylsulfonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl(trifluoromethylsulfonyl)amino]propanoic acid
PubChem CID60827847
Molecular FormulaC8H14F3NO4S
Molecular Weight277.26 g/mol
Exact Mass277.06
IUPAC Name3-[tert-butyl(trifluoromethylsulfonyl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H14F3NO4S/c1-7(2,3)12(5-4-6(13)14)17(15,16)8(9,10)11/h4-5H2,1-3H3,(H,13,14)
InChIKeyULWJORBFZXPQBS-UHFFFAOYSA-N
XLogP1.41
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-dimethyl ammonio propyl perfluoromethane sulfonamido propanoic acid
CID 138395001
3-Methyl-3-[methyl(trifluoromethylsulfonyl)amino]butanoic acid
CID 18630272
3-[Cyclopropyl(trifluoromethylsulfonyl)amino]propanoic acid
CID 60828655
3-[Tert-butyl(difluoromethylsulfonyl)amino]propanoic acid
CID 60829147
3-[Difluoromethylsulfonyl(propan-2-yl)amino]propanoic acid
CID 60829657
3-[Propan-2-yl(trifluoromethylsulfonyl)amino]propanoic acid
CID 60829838
3-[Difluoromethylsulfonyl(methyl)amino]propanoic acid
CID 60989446
3-[Methyl(trifluoromethylsulfonyl)amino]propanoic acid
CID 60990121
3-[Difluoromethylsulfonyl(ethyl)amino]propanoic acid
CID 61007011
3-[Ethyl(trifluoromethylsulfonyl)amino]propanoic acid
CID 61009189
2-Methyl-3-[methyl(trifluoromethylsulfonyl)amino]propanoic acid
CID 61598991
3-[Difluoromethylsulfonyl(methyl)amino]-2-methylpropanoic acid
CID 61599049

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(trifluoromethylsulfonyl)amino]propanoic acid?
The IUPAC name of 3-[tert-butyl(trifluoromethylsulfonyl)amino]propanoic acid (CID 60827847) is 3-[tert-butyl(trifluoromethylsulfonyl)amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl(trifluoromethylsulfonyl)amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl(trifluoromethylsulfonyl)amino]propanoic acid is CC(C)(C)N(CCC(=O)O)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-[tert-butyl(trifluoromethylsulfonyl)amino]propanoic acid?
The InChIKey is ULWJORBFZXPQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO4S/c1-7(2,3)12(5-4-6(13)14)17(15,16)8(9,10)11/h4-5H2,1-3H3,(H,13,14).
What are the key properties of 3-[tert-butyl(trifluoromethylsulfonyl)amino]propanoic acid?
3-[tert-butyl(trifluoromethylsulfonyl)amino]propanoic acid has a molecular weight of 277.26 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(trifluoromethylsulfonyl)amino]propanoic acid is sourced from PubChem (CID 60827847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).