2-(3-ethylsulfonylpropylamino)-3,3,3-trifluoro-2-methylpropanoic acid

C9H16F3NO4S — CID 79789419

IUPAC2-(3-ethylsulfonylpropylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCS(=O)(=O)CCCNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H16F3NO4S/c1-3-18(16,17)6-4-5-13-8(2,7(14)15)9(10,11)12/h13H,3-6H2,1-2H3,(H,14,15)
InChIKeyHKMSQYJZIPQODT-UHFFFAOYSA-N
MW291.29 g/mol
LogP0.81
Rot. Bonds7

About 2-(3-ethylsulfonylpropylamino)-3,3,3-trifluoro-2-methylpropanoic acid

2-(3-ethylsulfonylpropylamino)-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79789419) has the molecular formula C9H16F3NO4S and a molecular weight of 291.29 g/mol. Its IUPAC name is 2-(3-ethylsulfonylpropylamino)-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(3-ethylsulfonylpropylamino)-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79789419
Molecular FormulaC9H16F3NO4S
Molecular Weight291.29 g/mol
Exact Mass291.08
IUPAC Name2-(3-ethylsulfonylpropylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCS(=O)(=O)CCCNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H16F3NO4S/c1-3-18(16,17)6-4-5-13-8(2,7(14)15)9(10,11)12/h13H,3-6H2,1-2H3,(H,14,15)
InChIKeyHKMSQYJZIPQODT-UHFFFAOYSA-N
XLogP0.81
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(Carboxymethylamino)-3-(trifluoromethyl)thietane 1,1-dioxide
CID 162787585
(2S)-2-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)propylamino]propanoic acid
CID 53987439
(2S)-2-[(1,1,2,2,3,3-hexafluoro-3-octylsulfonylpropyl)amino]propanoic acid
CID 91298971
2-[4-(4,4,4-Trifluorobutylsulfonyl)butylamino]acetic acid
CID 141321220
(2S)-3-butylsulfonyl-2-(3,3,3-trifluoropropanoylamino)propanoic acid
CID 153892271
1,1-Dioxo-4-(2,2,2-trifluoroethylamino)thiane-4-carboxylic acid
CID 61563187
1,1-Dioxo-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylic acid
CID 63166432
1,1-Dioxo-5-(trifluoromethyl)-1,4-thiazinane-3-carboxylic acid
CID 65170898
2-(2-Ethylsulfonylethylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79788947
3,3,3-Trifluoro-2-methyl-2-(3-methylsulfonylpropylamino)propanoic acid
CID 79789907
2-[2-(3-Amino-3-oxopropyl)sulfonylethylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79790358
3,3,3-Trifluoro-2-methyl-2-(2-methylsulfonylethylamino)propanoic acid
CID 79790539

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonylpropylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-(3-ethylsulfonylpropylamino)-3,3,3-trifluoro-2-methylpropanoic acid (CID 79789419) is 2-(3-ethylsulfonylpropylamino)-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-(3-ethylsulfonylpropylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-(3-ethylsulfonylpropylamino)-3,3,3-trifluoro-2-methylpropanoic acid is CCS(=O)(=O)CCCNC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-(3-ethylsulfonylpropylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is HKMSQYJZIPQODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO4S/c1-3-18(16,17)6-4-5-13-8(2,7(14)15)9(10,11)12/h13H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 2-(3-ethylsulfonylpropylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
2-(3-ethylsulfonylpropylamino)-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 291.29 g/mol, XLogP of 0.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonylpropylamino)-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79789419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).