3-(2-propylpentylsulfonylamino)propanoic acid;2,2,2-trifluoroacetic acid

C13H24F3NO6S — CID 87782398

IUPAC3-(2-propylpentylsulfonylamino)propanoic acid;2,2,2-trifluoroacetic acid
SMILESCCCC(CCC)CS(=O)(=O)NCCC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C11H23NO4S.C2HF3O2/c1-3-5-10(6-4-2)9-17(15,16)12-8-7-11(13)14;3-2(4,5)1(6)7/h10,12H,3-9H2,1-2H3,(H,13,14);(H,6,7)
InChIKeyOYUJLPRSMDTTHT-UHFFFAOYSA-N
MW379.40 g/mol
LogP2.23
Rot. Bonds10

About 3-(2-propylpentylsulfonylamino)propanoic acid;2,2,2-trifluoroacetic acid

3-(2-propylpentylsulfonylamino)propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 87782398) has the molecular formula C13H24F3NO6S and a molecular weight of 379.40 g/mol. Its IUPAC name is 3-(2-propylpentylsulfonylamino)propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(2-propylpentylsulfonylamino)propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID87782398
Molecular FormulaC13H24F3NO6S
Molecular Weight379.40 g/mol
Exact Mass379.13
IUPAC Name3-(2-propylpentylsulfonylamino)propanoic acid;2,2,2-trifluoroacetic acid
SMILESCCCC(CCC)CS(=O)(=O)NCCC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C11H23NO4S.C2HF3O2/c1-3-5-10(6-4-2)9-17(15,16)12-8-7-11(13)14;3-2(4,5)1(6)7/h10,12H,3-9H2,1-2H3,(H,13,14);(H,6,7)
InChIKeyOYUJLPRSMDTTHT-UHFFFAOYSA-N
XLogP2.23
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-(Perfluorohexyl)ethylsulfonylamino)propanoic acid
CID 163324817
3-[m-(Trifluoromethyl)phenylsulfonylamino]propionic acid
CID 175646582
3-methylbutanoic acid;7,8,8,8-tetrafluoro-N-propyl-5-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-7-(trifluoromethyl)octane-1-sulfonamide
CID 143403537
2-[[4-(Trifluoromethyl)cyclohexyl]sulfamoyl]propanoic acid
CID 61454921
2-[[2-(Trifluoromethyl)cyclohexyl]sulfamoyl]propanoic acid
CID 61454963
2-[[3-(Trifluoromethyl)cyclohexyl]sulfamoyl]propanoic acid
CID 61455205
2,2-Dimethyl-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid
CID 83067810
2-Methyl-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid
CID 83068103
4-Methyl-3-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid
CID 83068481
3-Methyl-2-[(4,4,4-trifluorobutylsulfonylamino)methyl]butanoic acid
CID 83068695
2-[(4,4,4-Trifluorobutylsulfonylamino)methyl]butanoic acid
CID 83068770
2-[(4,4,4-Trifluorobutylsulfonylamino)methyl]pentanoic acid
CID 83068845

Frequently Asked Questions

What is the IUPAC name of 3-(2-propylpentylsulfonylamino)propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(2-propylpentylsulfonylamino)propanoic acid;2,2,2-trifluoroacetic acid (CID 87782398) is 3-(2-propylpentylsulfonylamino)propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(2-propylpentylsulfonylamino)propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(2-propylpentylsulfonylamino)propanoic acid;2,2,2-trifluoroacetic acid is CCCC(CCC)CS(=O)(=O)NCCC(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(2-propylpentylsulfonylamino)propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is OYUJLPRSMDTTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO4S.C2HF3O2/c1-3-5-10(6-4-2)9-17(15,16)12-8-7-11(13)14;3-2(4,5)1(6)7/h10,12H,3-9H2,1-2H3,(H,13,14);(H,6,7).
What are the key properties of 3-(2-propylpentylsulfonylamino)propanoic acid;2,2,2-trifluoroacetic acid?
3-(2-propylpentylsulfonylamino)propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 379.40 g/mol, XLogP of 2.23, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-propylpentylsulfonylamino)propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87782398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).