4-[propan-2-yl(trifluoromethylsulfonyl)amino]butanoic acid

C8H14F3NO4S — CID 60828457

IUPAC4-[propan-2-yl(trifluoromethylsulfonyl)amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H14F3NO4S/c1-6(2)12(5-3-4-7(13)14)17(15,16)8(9,10)11/h6H,3-5H2,1-2H3,(H,13,14)
InChIKeyIJWFCKCMRZOWEP-UHFFFAOYSA-N
MW277.26 g/mol
LogP1.41
Rot. Bonds6

About 4-[propan-2-yl(trifluoromethylsulfonyl)amino]butanoic acid

4-[propan-2-yl(trifluoromethylsulfonyl)amino]butanoic acid (PubChem CID 60828457) has the molecular formula C8H14F3NO4S and a molecular weight of 277.26 g/mol. Its IUPAC name is 4-[propan-2-yl(trifluoromethylsulfonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[propan-2-yl(trifluoromethylsulfonyl)amino]butanoic acid
PubChem CID60828457
Molecular FormulaC8H14F3NO4S
Molecular Weight277.26 g/mol
Exact Mass277.06
IUPAC Name4-[propan-2-yl(trifluoromethylsulfonyl)amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H14F3NO4S/c1-6(2)12(5-3-4-7(13)14)17(15,16)8(9,10)11/h6H,3-5H2,1-2H3,(H,13,14)
InChIKeyIJWFCKCMRZOWEP-UHFFFAOYSA-N
XLogP1.41
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

4-[propan-2-yl(2,2,2-trifluoroethylsulfamoyl)amino]butanoic acid
CID 114805545
4-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]butanoic acid
CID 60829440
4-[(1,1-dioxothian-4-yl)sulfonyl-propan-2-ylamino]butanoic acid
CID 62083694
4-[(3-methoxy-3-oxopropyl)sulfonyl-propan-2-ylamino]butanoic acid
CID 61458516
4-[benzylsulfonyl(propan-2-yl)amino]butanoic acid
CID 60829438
4-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]butanoic acid
CID 60829614
4-[ethyl(propan-2-yl)amino]butanoic acid
CID 21027684
4-[2,2-dimethylbutanoyl(propan-2-yl)amino]butanoic acid
CID 62679528
4-[(2-methoxy-2-methylpropanoyl)-propan-2-ylamino]butanoic acid
CID 103018314
4-[(3-amino-2,2,3-trimethylbutanoyl)-propan-2-ylamino]butanoic acid
CID 65269921
4-[(2,5-dibromophenyl)sulfonyl-propan-2-ylamino]butanoic acid
CID 60828454
methyl 4-[methyl(trifluoromethylsulfonyl)amino]butanoate
CID 55208594

Frequently Asked Questions

What is the IUPAC name of 4-[propan-2-yl(trifluoromethylsulfonyl)amino]butanoic acid?
The IUPAC name of 4-[propan-2-yl(trifluoromethylsulfonyl)amino]butanoic acid (CID 60828457) is 4-[propan-2-yl(trifluoromethylsulfonyl)amino]butanoic acid.
What is the SMILES notation for 4-[propan-2-yl(trifluoromethylsulfonyl)amino]butanoic acid?
The canonical SMILES for 4-[propan-2-yl(trifluoromethylsulfonyl)amino]butanoic acid is CC(C)N(CCCC(=O)O)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 4-[propan-2-yl(trifluoromethylsulfonyl)amino]butanoic acid?
The InChIKey is IJWFCKCMRZOWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO4S/c1-6(2)12(5-3-4-7(13)14)17(15,16)8(9,10)11/h6H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 4-[propan-2-yl(trifluoromethylsulfonyl)amino]butanoic acid?
4-[propan-2-yl(trifluoromethylsulfonyl)amino]butanoic acid has a molecular weight of 277.26 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[propan-2-yl(trifluoromethylsulfonyl)amino]butanoic acid is sourced from PubChem (CID 60828457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).