2,3-diamino-3-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid

C10H11F3N2O4S — CID 67642786

IUPAC2,3-diamino-3-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid
SMILESNC(C(=O)O)C(N)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H11F3N2O4S/c11-10(12,13)5-1-3-6(4-2-5)20(18,19)8(15)7(14)9(16)17/h1-4,7-8H,14-15H2,(H,16,17)
InChIKeyPLXNVZLSOPZUNJ-UHFFFAOYSA-N
MW312.27 g/mol
LogP0.18
Rot. Bonds4

About 2,3-diamino-3-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid

2,3-diamino-3-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid (PubChem CID 67642786) has the molecular formula C10H11F3N2O4S and a molecular weight of 312.27 g/mol. Its IUPAC name is 2,3-diamino-3-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid.

Molecular Properties

Compound Name2,3-diamino-3-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid
PubChem CID67642786
Molecular FormulaC10H11F3N2O4S
Molecular Weight312.27 g/mol
Exact Mass312.04
IUPAC Name2,3-diamino-3-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid
SMILESNC(C(=O)O)C(N)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H11F3N2O4S/c11-10(12,13)5-1-3-6(4-2-5)20(18,19)8(15)7(14)9(16)17/h1-4,7-8H,14-15H2,(H,16,17)
InChIKeyPLXNVZLSOPZUNJ-UHFFFAOYSA-N
XLogP0.18
TPSA123.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid
CID 58198696
(2S)-2-amino-3,3-bis[4-(trifluoromethyl)phenyl]propanoic acid
CID 25107037
ethyl 2-[4-(trifluoromethyl)phenyl]sulfonylpropanoate
CID 58198449
3-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 43091494
2-amino-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid;hydrochloride
CID 131874843
3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-amine
CID 106584879
1-heptan-2-ylsulfonyl-4-(trifluoromethyl)benzene
CID 154349381
(2S)-2-amino-3-[(4-tert-butylphenyl)sulfonylamino]butanedioic acid
CID 134135313
N-hydroxy-4-(trifluoromethyl)benzenesulfonamide
CID 24748525
2,3-diamino-3-(2-chlorophenyl)sulfonylpropanoic acid
CID 70070623
2-(benzenesulfonyl)-2-phenylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethanone
CID 163366185
2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoic acid
CID 5101803

Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-3-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid?
The IUPAC name of 2,3-diamino-3-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid (CID 67642786) is 2,3-diamino-3-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid.
What is the SMILES notation for 2,3-diamino-3-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid?
The canonical SMILES for 2,3-diamino-3-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid is NC(C(=O)O)C(N)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2,3-diamino-3-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid?
The InChIKey is PLXNVZLSOPZUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O4S/c11-10(12,13)5-1-3-6(4-2-5)20(18,19)8(15)7(14)9(16)17/h1-4,7-8H,14-15H2,(H,16,17).
What are the key properties of 2,3-diamino-3-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid?
2,3-diamino-3-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid has a molecular weight of 312.27 g/mol, XLogP of 0.18, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-3-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid is sourced from PubChem (CID 67642786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).