4-methylsulfanyl-2-[[2-(tetrazol-1-yl)acetyl]amino]butanoic acid

C8H13N5O3S — CID 24695587

IUPAC4-methylsulfanyl-2-[[2-(tetrazol-1-yl)acetyl]amino]butanoic acid
SMILESCSCCC(NC(=O)Cn1cnnn1)C(=O)O
InChIInChI=1S/C8H13N5O3S/c1-17-3-2-6(8(15)16)10-7(14)4-13-5-9-11-12-13/h5-6H,2-4H2,1H3,(H,10,14)(H,15,16)
InChIKeyHHQOQHAHGSICAD-UHFFFAOYSA-N
MW259.29 g/mol
LogP-1.00
Rot. Bonds7

About 4-methylsulfanyl-2-[[2-(tetrazol-1-yl)acetyl]amino]butanoic acid

4-methylsulfanyl-2-[[2-(tetrazol-1-yl)acetyl]amino]butanoic acid (PubChem CID 24695587) has the molecular formula C8H13N5O3S and a molecular weight of 259.29 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[[2-(tetrazol-1-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-[[2-(tetrazol-1-yl)acetyl]amino]butanoic acid
PubChem CID24695587
Molecular FormulaC8H13N5O3S
Molecular Weight259.29 g/mol
Exact Mass259.07
IUPAC Name4-methylsulfanyl-2-[[2-(tetrazol-1-yl)acetyl]amino]butanoic acid
SMILESCSCCC(NC(=O)Cn1cnnn1)C(=O)O
InChIInChI=1S/C8H13N5O3S/c1-17-3-2-6(8(15)16)10-7(14)4-13-5-9-11-12-13/h5-6H,2-4H2,1H3,(H,10,14)(H,15,16)
InChIKeyHHQOQHAHGSICAD-UHFFFAOYSA-N
XLogP-1.00
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 5-1.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[[2-(tetrazol-1-yl)acetyl]amino]butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-[[2-(tetrazol-1-yl)acetyl]amino]butanoic acid (CID 24695587) is 4-methylsulfanyl-2-[[2-(tetrazol-1-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-[[2-(tetrazol-1-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-[[2-(tetrazol-1-yl)acetyl]amino]butanoic acid is CSCCC(NC(=O)Cn1cnnn1)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-[[2-(tetrazol-1-yl)acetyl]amino]butanoic acid?
The InChIKey is HHQOQHAHGSICAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O3S/c1-17-3-2-6(8(15)16)10-7(14)4-13-5-9-11-12-13/h5-6H,2-4H2,1H3,(H,10,14)(H,15,16).
What are the key properties of 4-methylsulfanyl-2-[[2-(tetrazol-1-yl)acetyl]amino]butanoic acid?
4-methylsulfanyl-2-[[2-(tetrazol-1-yl)acetyl]amino]butanoic acid has a molecular weight of 259.29 g/mol, XLogP of -1.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[[2-(tetrazol-1-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 24695587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).