3-methoxy-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid

C7H13F3N2O5S — CID 103153466

IUPAC3-methoxy-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid
SMILESCOC(CNS(=O)(=O)NCC(F)(F)F)CC(=O)O
InChIInChI=1S/C7H13F3N2O5S/c1-17-5(2-6(13)14)3-11-18(15,16)12-4-7(8,9)10/h5,11-12H,2-4H2,1H3,(H,13,14)
InChIKeyRSHCBCUARXLFPL-UHFFFAOYSA-N
MW294.25 g/mol
LogP-0.54
Rot. Bonds8

About 3-methoxy-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid

3-methoxy-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid (PubChem CID 103153466) has the molecular formula C7H13F3N2O5S and a molecular weight of 294.25 g/mol. Its IUPAC name is 3-methoxy-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid
PubChem CID103153466
Molecular FormulaC7H13F3N2O5S
Molecular Weight294.25 g/mol
Exact Mass294.05
IUPAC Name3-methoxy-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid
SMILESCOC(CNS(=O)(=O)NCC(F)(F)F)CC(=O)O
InChIInChI=1S/C7H13F3N2O5S/c1-17-5(2-6(13)14)3-11-18(15,16)12-4-7(8,9)10/h5,11-12H,2-4H2,1H3,(H,13,14)
InChIKeyRSHCBCUARXLFPL-UHFFFAOYSA-N
XLogP-0.54
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.25
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(ethylsulfamoylamino)-3-methoxybutanoic acid
CID 103153439
3-methoxy-4-(methylsulfamoylamino)butanoic acid
CID 103153444
3-methoxy-4-(sulfamoylamino)butanoic acid
CID 103153567
3-methoxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid
CID 103153021
4,4-dimethyl-3-(2,2,2-trifluoroethylsulfamoylamino)pentanoic acid
CID 114806969
methyl 2-(2,2,2-trifluoroethylsulfamoylamino)acetate
CID 114811439
2,2-dimethyl-3-(2,2,2-trifluoroethylsulfamoylamino)propanoic acid
CID 114806866
3-methoxy-4-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]butanoic acid
CID 103159562
3-methoxy-4-[(2-methylsulfonylacetyl)amino]butanoic acid
CID 103153072
4-[(1,1-dioxothian-4-yl)sulfonylamino]-3-methoxybutanoic acid
CID 103153587
3-methoxy-4-[(4-methylpiperidin-1-yl)sulfonylamino]butanoic acid
CID 103153472
5-methyl-4-[2-(2,2,2-trifluoroethylsulfamoylamino)ethyl]hexanoic acid
CID 114806283

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid?
The IUPAC name of 3-methoxy-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid (CID 103153466) is 3-methoxy-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid.
What is the SMILES notation for 3-methoxy-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid?
The canonical SMILES for 3-methoxy-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid is COC(CNS(=O)(=O)NCC(F)(F)F)CC(=O)O.
What is the InChIKey of 3-methoxy-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid?
The InChIKey is RSHCBCUARXLFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3N2O5S/c1-17-5(2-6(13)14)3-11-18(15,16)12-4-7(8,9)10/h5,11-12H,2-4H2,1H3,(H,13,14).
What are the key properties of 3-methoxy-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid?
3-methoxy-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid has a molecular weight of 294.25 g/mol, XLogP of -0.54, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid is sourced from PubChem (CID 103153466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).