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

C6H11F2NO4S — CID 60828476

IUPAC2-[difluoromethylsulfonyl(propan-2-yl)amino]acetic acid
SMILESCC(C)N(CC(=O)O)S(=O)(=O)C(F)F
InChIInChI=1S/C6H11F2NO4S/c1-4(2)9(3-5(10)11)14(12,13)6(7)8/h4,6H,3H2,1-2H3,(H,10,11)
InChIKeyROKIVYDXCMCBOA-UHFFFAOYSA-N
MW231.22 g/mol
LogP0.33
Rot. Bonds5

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

2-[difluoromethylsulfonyl(propan-2-yl)amino]acetic acid (PubChem CID 60828476) has the molecular formula C6H11F2NO4S and a molecular weight of 231.22 g/mol. Its IUPAC name is 2-[difluoromethylsulfonyl(propan-2-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[difluoromethylsulfonyl(propan-2-yl)amino]acetic acid
PubChem CID60828476
Molecular FormulaC6H11F2NO4S
Molecular Weight231.22 g/mol
Exact Mass231.04
IUPAC Name2-[difluoromethylsulfonyl(propan-2-yl)amino]acetic acid
SMILESCC(C)N(CC(=O)O)S(=O)(=O)C(F)F
InChIInChI=1S/C6H11F2NO4S/c1-4(2)9(3-5(10)11)14(12,13)6(7)8/h4,6H,3H2,1-2H3,(H,10,11)
InChIKeyROKIVYDXCMCBOA-UHFFFAOYSA-N
XLogP0.33
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[difluoromethylsulfonyl(methyl)amino]acetic acid
CID 28606630
2-[cyclopentylsulfonyl(propan-2-yl)amino]acetic acid
CID 105360726
2-[tert-butylsulfamoyl(propan-2-yl)amino]acetic acid
CID 114805577
2-[(3-methoxy-2-methylpropyl)sulfonyl-propan-2-ylamino]acetic acid
CID 122072137
2-[carboxymethyl-[methyl(propan-2-yl)sulfamoyl]amino]acetic acid
CID 55245356
2-[butan-2-yl(methylsulfamoyl)amino]acetic acid
CID 114805560
2-[amino(propan-2-yl)amino]acetic acid
CID 10887948
3-[tert-butyl(difluoromethylsulfonyl)amino]propanoic acid
CID 60829147
2-[tert-butyl(propan-2-ylsulfonyl)amino]acetic acid
CID 79268548
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methylsulfonylmethane
CID 12001108
2-[propan-2-yl(1H-pyrrol-3-ylsulfonyl)amino]acetic acid
CID 60828806
2-[propan-2-yl(thiophen-2-ylsulfonyl)amino]acetic acid
CID 60827657

Frequently Asked Questions

What is the IUPAC name of 2-[difluoromethylsulfonyl(propan-2-yl)amino]acetic acid?
The IUPAC name of 2-[difluoromethylsulfonyl(propan-2-yl)amino]acetic acid (CID 60828476) is 2-[difluoromethylsulfonyl(propan-2-yl)amino]acetic acid.
What is the SMILES notation for 2-[difluoromethylsulfonyl(propan-2-yl)amino]acetic acid?
The canonical SMILES for 2-[difluoromethylsulfonyl(propan-2-yl)amino]acetic acid is CC(C)N(CC(=O)O)S(=O)(=O)C(F)F.
What is the InChIKey of 2-[difluoromethylsulfonyl(propan-2-yl)amino]acetic acid?
The InChIKey is ROKIVYDXCMCBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F2NO4S/c1-4(2)9(3-5(10)11)14(12,13)6(7)8/h4,6H,3H2,1-2H3,(H,10,11).
What are the key properties of 2-[difluoromethylsulfonyl(propan-2-yl)amino]acetic acid?
2-[difluoromethylsulfonyl(propan-2-yl)amino]acetic acid has a molecular weight of 231.22 g/mol, XLogP of 0.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoromethylsulfonyl(propan-2-yl)amino]acetic acid is sourced from PubChem (CID 60828476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).