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

C10H11F3N2O4S — CID 22991776

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

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

2,3-diamino-2-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid (PubChem CID 22991776) has the molecular formula C10H11F3N2O4S and a molecular weight of 312.27 g/mol. Its IUPAC name is 2,3-diamino-2-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid.

Molecular Properties

Compound Name2,3-diamino-2-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid
PubChem CID22991776
Molecular FormulaC10H11F3N2O4S
Molecular Weight312.27 g/mol
Exact Mass312.04
IUPAC Name2,3-diamino-2-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid
SMILESNCC(N)(C(=O)O)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H11F3N2O4S/c11-10(12,13)6-1-3-7(4-2-6)20(18,19)9(15,5-14)8(16)17/h1-4H,5,14-15H2,(H,16,17)
InChIKeyNDZDMLZAUHLKME-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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Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-2-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid?
The IUPAC name of 2,3-diamino-2-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid (CID 22991776) is 2,3-diamino-2-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid.
What is the SMILES notation for 2,3-diamino-2-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid?
The canonical SMILES for 2,3-diamino-2-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid is NCC(N)(C(=O)O)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2,3-diamino-2-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid?
The InChIKey is NDZDMLZAUHLKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O4S/c11-10(12,13)6-1-3-7(4-2-6)20(18,19)9(15,5-14)8(16)17/h1-4H,5,14-15H2,(H,16,17).
What are the key properties of 2,3-diamino-2-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid?
2,3-diamino-2-[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-2-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid is sourced from PubChem (CID 22991776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).