2-[butan-2-yl(difluoromethylsulfonyl)amino]acetic acid

C7H13F2NO4S — CID 60828136

IUPAC2-[butan-2-yl(difluoromethylsulfonyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)S(=O)(=O)C(F)F
InChIInChI=1S/C7H13F2NO4S/c1-3-5(2)10(4-6(11)12)15(13,14)7(8)9/h5,7H,3-4H2,1-2H3,(H,11,12)
InChIKeyOCCDXNNMHXIQIJ-UHFFFAOYSA-N
MW245.25 g/mol
LogP0.72
Rot. Bonds6

About 2-[butan-2-yl(difluoromethylsulfonyl)amino]acetic acid

2-[butan-2-yl(difluoromethylsulfonyl)amino]acetic acid (PubChem CID 60828136) has the molecular formula C7H13F2NO4S and a molecular weight of 245.25 g/mol. Its IUPAC name is 2-[butan-2-yl(difluoromethylsulfonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl(difluoromethylsulfonyl)amino]acetic acid
PubChem CID60828136
Molecular FormulaC7H13F2NO4S
Molecular Weight245.25 g/mol
Exact Mass245.05
IUPAC Name2-[butan-2-yl(difluoromethylsulfonyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)S(=O)(=O)C(F)F
InChIInChI=1S/C7H13F2NO4S/c1-3-5(2)10(4-6(11)12)15(13,14)7(8)9/h5,7H,3-4H2,1-2H3,(H,11,12)
InChIKeyOCCDXNNMHXIQIJ-UHFFFAOYSA-N
XLogP0.72
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

{Ethyl[(perfluoropropyl)sulfonyl]amino}acetic acid
CID 139597823
N-[(Perfluorobutyl)sulfonyl]-N-propylglycine
CID 86068660
N-methylperfluoromethane sulfonamido acetic acid
CID 43361148
N-ethylperfluoromethane sulfonamido acetic acid
CID 61011571
2-[Difluoromethylsulfonyl(methyl)amino]acetic acid
CID 28606630
Methyl 2-[difluoromethylsulfonyl(propyl)amino]acetate
CID 55208592
2-[Cyclopentyl(trifluoromethylsulfonyl)amino]acetic acid
CID 60828301
2-[Butan-2-yl(trifluoromethylsulfonyl)amino]acetic acid
CID 60828309
2-[Difluoromethylsulfonyl(propan-2-yl)amino]acetic acid
CID 60828476
2-[Cyclopropyl(difluoromethylsulfonyl)amino]acetic acid
CID 60828521
2-[Cyclopropyl(trifluoromethylsulfonyl)amino]acetic acid
CID 60828683
2-[Propan-2-yl(trifluoromethylsulfonyl)amino]acetic acid
CID 60829468

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl(difluoromethylsulfonyl)amino]acetic acid?
The IUPAC name of 2-[butan-2-yl(difluoromethylsulfonyl)amino]acetic acid (CID 60828136) is 2-[butan-2-yl(difluoromethylsulfonyl)amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl(difluoromethylsulfonyl)amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl(difluoromethylsulfonyl)amino]acetic acid is CCC(C)N(CC(=O)O)S(=O)(=O)C(F)F.
What is the InChIKey of 2-[butan-2-yl(difluoromethylsulfonyl)amino]acetic acid?
The InChIKey is OCCDXNNMHXIQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NO4S/c1-3-5(2)10(4-6(11)12)15(13,14)7(8)9/h5,7H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 2-[butan-2-yl(difluoromethylsulfonyl)amino]acetic acid?
2-[butan-2-yl(difluoromethylsulfonyl)amino]acetic acid has a molecular weight of 245.25 g/mol, XLogP of 0.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl(difluoromethylsulfonyl)amino]acetic acid is sourced from PubChem (CID 60828136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).