2-[butan-2-yl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]acetic acid

C15H19F3N2O5S — CID 119954511

IUPAC2-[butan-2-yl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H19F3N2O5S/c1-3-10(2)20(9-14(22)23)13(21)8-19-26(24,25)12-6-4-5-11(7-12)15(16,17)18/h4-7,10,19H,3,8-9H2,1-2H3,(H,22,23)
InChIKeyAQURZGVSUDGJCK-UHFFFAOYSA-N
MW396.39 g/mol
LogP1.70
Rot. Bonds8

About 2-[butan-2-yl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]acetic acid

2-[butan-2-yl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]acetic acid (PubChem CID 119954511) has the molecular formula C15H19F3N2O5S and a molecular weight of 396.39 g/mol. Its IUPAC name is 2-[butan-2-yl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]acetic acid
PubChem CID119954511
Molecular FormulaC15H19F3N2O5S
Molecular Weight396.39 g/mol
Exact Mass396.10
IUPAC Name2-[butan-2-yl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H19F3N2O5S/c1-3-10(2)20(9-14(22)23)13(21)8-19-26(24,25)12-6-4-5-11(7-12)15(16,17)18/h4-7,10,19H,3,8-9H2,1-2H3,(H,22,23)
InChIKeyAQURZGVSUDGJCK-UHFFFAOYSA-N
XLogP1.70
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-methylfuran-2-yl)methyl]-N-propan-2-yl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 56549011
3-methyl-2-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoic acid
CID 119169773
N-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 9302241
tert-butyl 2-[methyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]acetate
CID 56548130
N-(3-amino-4-methylpentyl)-N-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide;hydrochloride
CID 119660989
2-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 80537664
methyl 3-[2-methylpropyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]propanoate
CID 56549141
N-[(3-fluorophenyl)methyl]-N-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 78781511
N-[(4-bromophenyl)methyl]-N-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 55328980
N-(2-ethylsulfonylethyl)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 56550783
N-(2-phenylpropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 43012056
N-(2-methoxyphenyl)-N-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 56548694

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]acetic acid (CID 119954511) is 2-[butan-2-yl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[butan-2-yl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]acetic acid?
The InChIKey is AQURZGVSUDGJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O5S/c1-3-10(2)20(9-14(22)23)13(21)8-19-26(24,25)12-6-4-5-11(7-12)15(16,17)18/h4-7,10,19H,3,8-9H2,1-2H3,(H,22,23).
What are the key properties of 2-[butan-2-yl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]acetic acid?
2-[butan-2-yl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]acetic acid has a molecular weight of 396.39 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]acetic acid is sourced from PubChem (CID 119954511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).