3-methyl-2-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoic acid

C14H17F3N2O5S — CID 119169773

IUPAC3-methyl-2-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C14H17F3N2O5S/c1-8(2)12(13(21)22)19-11(20)7-18-25(23,24)10-5-3-4-9(6-10)14(15,16)17/h3-6,8,12,18H,7H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyWECJLEHUNHABLH-UHFFFAOYSA-N
MW382.36 g/mol
LogP1.21
Rot. Bonds7

About 3-methyl-2-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoic acid

3-methyl-2-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoic acid (PubChem CID 119169773) has the molecular formula C14H17F3N2O5S and a molecular weight of 382.36 g/mol. Its IUPAC name is 3-methyl-2-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoic acid
PubChem CID119169773
Molecular FormulaC14H17F3N2O5S
Molecular Weight382.36 g/mol
Exact Mass382.08
IUPAC Name3-methyl-2-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C14H17F3N2O5S/c1-8(2)12(13(21)22)19-11(20)7-18-25(23,24)10-5-3-4-9(6-10)14(15,16)17/h3-6,8,12,18H,7H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyWECJLEHUNHABLH-UHFFFAOYSA-N
XLogP1.21
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 9302241
N-benzyl-2-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]propanamide
CID 56548673
3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid
CID 43238852
2-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 80537664
N-(1-thiophen-3-ylpropan-2-yl)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 56548767
N-(2-ethylsulfonylethyl)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 56550783
(2R)-3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]sulfanylacetyl]amino]butanoic acid
CID 119368167
4-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoic acid
CID 119170505
N-[2-(ethylamino)ethyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 119509116
2-[butan-2-yl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]acetic acid
CID 119954511
N-(2-phenylpropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 43012056
N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 55547144

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoic acid (CID 119169773) is 3-methyl-2-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoic acid is CC(C)C(NC(=O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoic acid?
The InChIKey is WECJLEHUNHABLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O5S/c1-8(2)12(13(21)22)19-11(20)7-18-25(23,24)10-5-3-4-9(6-10)14(15,16)17/h3-6,8,12,18H,7H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 3-methyl-2-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoic acid?
3-methyl-2-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoic acid has a molecular weight of 382.36 g/mol, XLogP of 1.21, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoic acid is sourced from PubChem (CID 119169773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).