(2S)-2-amino-3-(2,2,2-trifluoroethylsulfonylamino)propanoic acid

C5H9F3N2O4S — CID 87289535

IUPAC(2S)-2-amino-3-(2,2,2-trifluoroethylsulfonylamino)propanoic acid
SMILESN[C@@H](CNS(=O)(=O)CC(F)(F)F)C(=O)O
InChIInChI=1S/C5H9F3N2O4S/c6-5(7,8)2-15(13,14)10-1-3(9)4(11)12/h3,10H,1-2,9H2,(H,11,12)/t3-/m0/s1
InChIKeyJVNZDDRICCQGDY-VKHMYHEASA-N
MW250.20 g/mol
LogP-1.12
Rot. Bonds5

About (2S)-2-amino-3-(2,2,2-trifluoroethylsulfonylamino)propanoic acid

(2S)-2-amino-3-(2,2,2-trifluoroethylsulfonylamino)propanoic acid (PubChem CID 87289535) has the molecular formula C5H9F3N2O4S and a molecular weight of 250.20 g/mol. Its IUPAC name is (2S)-2-amino-3-(2,2,2-trifluoroethylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(2,2,2-trifluoroethylsulfonylamino)propanoic acid
PubChem CID87289535
Molecular FormulaC5H9F3N2O4S
Molecular Weight250.20 g/mol
Exact Mass250.02
IUPAC Name(2S)-2-amino-3-(2,2,2-trifluoroethylsulfonylamino)propanoic acid
SMILESN[C@@H](CNS(=O)(=O)CC(F)(F)F)C(=O)O
InChIInChI=1S/C5H9F3N2O4S/c6-5(7,8)2-15(13,14)10-1-3(9)4(11)12/h3,10H,1-2,9H2,(H,11,12)/t3-/m0/s1
InChIKeyJVNZDDRICCQGDY-VKHMYHEASA-N
XLogP-1.12
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.20
LogP ≤ 5-1.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-3-sulfamoylpropanoic acid
CID 20057192
2-Amino-3-sulfamoylpropanoic acid
CID 282012
Ethyl 3-amino-2-(propan-2-ylsulfonylamino)propanoate;2,2,2-trifluoroacetic acid
CID 18330066
(2R)-2-(4,4,4-trifluorobutylsulfonylamino)propanoic acid
CID 83068615
(2S)-2-amino-4-(2,2,2-trifluoroethylsulfamoyl)butanoic acid
CID 87289497
2-Amino-4-(2,2,2-trifluoroethylsulfamoyl)butanoic acid
CID 87289633
(2S)-2-amino-3-(2,2,2-trifluoroethylsulfamoylamino)propanoic acid
CID 87289725
2-Amino-3-(2,2,2-trifluoroethylsulfamoylamino)propanoic acid
CID 87289726
2-Amino-4-(2,2,2-trifluoroethylsulfonylamino)butanoic acid
CID 87358081
(2S)-3-amino-2-(butylsulfonylamino)propanoic acid;2,2,2-trifluoroacetic acid
CID 88181424
(2,2,2-trifluoroacetyl) (2S)-3-amino-2-(butylsulfonylamino)propanoate
CID 88181425
(2S)-3-amino-2-(propan-2-ylsulfonylamino)propanoic acid;2,2,2-trifluoroacetic acid
CID 88182089

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(2,2,2-trifluoroethylsulfonylamino)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(2,2,2-trifluoroethylsulfonylamino)propanoic acid (CID 87289535) is (2S)-2-amino-3-(2,2,2-trifluoroethylsulfonylamino)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(2,2,2-trifluoroethylsulfonylamino)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(2,2,2-trifluoroethylsulfonylamino)propanoic acid is N[C@@H](CNS(=O)(=O)CC(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(2,2,2-trifluoroethylsulfonylamino)propanoic acid?
The InChIKey is JVNZDDRICCQGDY-VKHMYHEASA-N. The full InChI is InChI=1S/C5H9F3N2O4S/c6-5(7,8)2-15(13,14)10-1-3(9)4(11)12/h3,10H,1-2,9H2,(H,11,12)/t3-/m0/s1.
What are the key properties of (2S)-2-amino-3-(2,2,2-trifluoroethylsulfonylamino)propanoic acid?
(2S)-2-amino-3-(2,2,2-trifluoroethylsulfonylamino)propanoic acid has a molecular weight of 250.20 g/mol, XLogP of -1.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(2,2,2-trifluoroethylsulfonylamino)propanoic acid is sourced from PubChem (CID 87289535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).