3,3,3-trifluoro-2-[(3-methylsulfonylpropylamino)methyl]propanoic acid

C8H14F3NO4S — CID 103242080

IUPAC3,3,3-trifluoro-2-[(3-methylsulfonylpropylamino)methyl]propanoic acid
SMILESCS(=O)(=O)CCCNCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H14F3NO4S/c1-17(15,16)4-2-3-12-5-6(7(13)14)8(9,10)11/h6,12H,2-5H2,1H3,(H,13,14)
InChIKeyMMGLIFSCIUHYQZ-UHFFFAOYSA-N
MW277.26 g/mol
LogP0.27
Rot. Bonds7

About 3,3,3-trifluoro-2-[(3-methylsulfonylpropylamino)methyl]propanoic acid

3,3,3-trifluoro-2-[(3-methylsulfonylpropylamino)methyl]propanoic acid (PubChem CID 103242080) has the molecular formula C8H14F3NO4S and a molecular weight of 277.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(3-methylsulfonylpropylamino)methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(3-methylsulfonylpropylamino)methyl]propanoic acid
PubChem CID103242080
Molecular FormulaC8H14F3NO4S
Molecular Weight277.26 g/mol
Exact Mass277.06
IUPAC Name3,3,3-trifluoro-2-[(3-methylsulfonylpropylamino)methyl]propanoic acid
SMILESCS(=O)(=O)CCCNCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H14F3NO4S/c1-17(15,16)4-2-3-12-5-6(7(13)14)8(9,10)11/h6,12H,2-5H2,1H3,(H,13,14)
InChIKeyMMGLIFSCIUHYQZ-UHFFFAOYSA-N
XLogP0.27
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 50.27
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

2-amino-3-(3-methylsulfonylpropylamino)propanoic acid
CID 64582441
3,3,3-trifluoro-2-[(2-hydroxyethylamino)methyl]propanoic acid
CID 103238257
3,3,3-trifluoro-2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]propanoic acid
CID 103251071
N,N-dimethyl-2-(3-methylsulfonylpropylamino)acetamide
CID 61037616
(1S)-2-(3-methylsulfonylpropylamino)-1-phenylethanol
CID 93451131
3,3,3-trifluoro-2-[(2-thiomorpholin-4-ylethylamino)methyl]propanoic acid
CID 106325978
3,3,3-trifluoro-2-[[(3-methylcyclopentyl)methylamino]methyl]propanoic acid
CID 107414113
2-[(3-ethylpentan-3-ylamino)methyl]-3,3,3-trifluoropropanoic acid
CID 103253838
(2S)-2-hydroxy-3-(3-methylsulfonylpropylcarbamoylamino)propanoic acid
CID 107839386
3-chloro-2-methyl-N-(3-methylsulfonylpropyl)propanamide
CID 62726649
3,3,3-trifluoro-2-[[[2-(2-methoxyethylamino)-2-oxoethyl]amino]methyl]propanoic acid
CID 103263905
3-[(3-methylsulfonylpropylamino)methyl]hexan-1-ol
CID 106115414

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(3-methylsulfonylpropylamino)methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(3-methylsulfonylpropylamino)methyl]propanoic acid (CID 103242080) is 3,3,3-trifluoro-2-[(3-methylsulfonylpropylamino)methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(3-methylsulfonylpropylamino)methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(3-methylsulfonylpropylamino)methyl]propanoic acid is CS(=O)(=O)CCCNCC(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(3-methylsulfonylpropylamino)methyl]propanoic acid?
The InChIKey is MMGLIFSCIUHYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO4S/c1-17(15,16)4-2-3-12-5-6(7(13)14)8(9,10)11/h6,12H,2-5H2,1H3,(H,13,14).
What are the key properties of 3,3,3-trifluoro-2-[(3-methylsulfonylpropylamino)methyl]propanoic acid?
3,3,3-trifluoro-2-[(3-methylsulfonylpropylamino)methyl]propanoic acid has a molecular weight of 277.26 g/mol, XLogP of 0.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(3-methylsulfonylpropylamino)methyl]propanoic acid is sourced from PubChem (CID 103242080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).