(2S)-3-methyl-2-[5-(4-sulfamoylphenyl)triazol-1-yl]butanoic acid

C13H16N4O4S — CID 11771671

IUPAC(2S)-3-methyl-2-[5-(4-sulfamoylphenyl)triazol-1-yl]butanoic acid
SMILESCC(C)[C@@H](C(=O)O)n1nncc1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H16N4O4S/c1-8(2)12(13(18)19)17-11(7-15-16-17)9-3-5-10(6-4-9)22(14,20)21/h3-8,12H,1-2H3,(H,18,19)(H2,14,20,21)/t12-/m0/s1
InChIKeyIICHZZJPUWAOOH-LBPRGKRZSA-N
MW324.36 g/mol
LogP0.87
Rot. Bonds5

About (2S)-3-methyl-2-[5-(4-sulfamoylphenyl)triazol-1-yl]butanoic acid

(2S)-3-methyl-2-[5-(4-sulfamoylphenyl)triazol-1-yl]butanoic acid (PubChem CID 11771671) has the molecular formula C13H16N4O4S and a molecular weight of 324.36 g/mol. Its IUPAC name is (2S)-3-methyl-2-[5-(4-sulfamoylphenyl)triazol-1-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[5-(4-sulfamoylphenyl)triazol-1-yl]butanoic acid
PubChem CID11771671
Molecular FormulaC13H16N4O4S
Molecular Weight324.36 g/mol
Exact Mass324.09
IUPAC Name(2S)-3-methyl-2-[5-(4-sulfamoylphenyl)triazol-1-yl]butanoic acid
SMILESCC(C)[C@@H](C(=O)O)n1nncc1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H16N4O4S/c1-8(2)12(13(18)19)17-11(7-15-16-17)9-3-5-10(6-4-9)22(14,20)21/h3-8,12H,1-2H3,(H,18,19)(H2,14,20,21)/t12-/m0/s1
InChIKeyIICHZZJPUWAOOH-LBPRGKRZSA-N
XLogP0.87
TPSA128.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[5-(4-sulfamoylphenyl)triazol-1-yl]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[5-(4-sulfamoylphenyl)triazol-1-yl]butanoic acid (CID 11771671) is (2S)-3-methyl-2-[5-(4-sulfamoylphenyl)triazol-1-yl]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[5-(4-sulfamoylphenyl)triazol-1-yl]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[5-(4-sulfamoylphenyl)triazol-1-yl]butanoic acid is CC(C)[C@@H](C(=O)O)n1nncc1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of (2S)-3-methyl-2-[5-(4-sulfamoylphenyl)triazol-1-yl]butanoic acid?
The InChIKey is IICHZZJPUWAOOH-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16N4O4S/c1-8(2)12(13(18)19)17-11(7-15-16-17)9-3-5-10(6-4-9)22(14,20)21/h3-8,12H,1-2H3,(H,18,19)(H2,14,20,21)/t12-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[5-(4-sulfamoylphenyl)triazol-1-yl]butanoic acid?
(2S)-3-methyl-2-[5-(4-sulfamoylphenyl)triazol-1-yl]butanoic acid has a molecular weight of 324.36 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[5-(4-sulfamoylphenyl)triazol-1-yl]butanoic acid is sourced from PubChem (CID 11771671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).