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

C8H13N5O5S — CID 24710867

IUPAC4-methylsulfonyl-2-[[2-(tetrazol-1-yl)acetyl]amino]butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)Cn1cnnn1)C(=O)O
InChIInChI=1S/C8H13N5O5S/c1-19(17,18)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)
InChIKeyIYSIJTLANQQNJX-UHFFFAOYSA-N
MW291.29 g/mol
LogP-2.32
Rot. Bonds7

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

4-methylsulfonyl-2-[[2-(tetrazol-1-yl)acetyl]amino]butanoic acid (PubChem CID 24710867) has the molecular formula C8H13N5O5S and a molecular weight of 291.29 g/mol. Its IUPAC name is 4-methylsulfonyl-2-[[2-(tetrazol-1-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfonyl-2-[[2-(tetrazol-1-yl)acetyl]amino]butanoic acid
PubChem CID24710867
Molecular FormulaC8H13N5O5S
Molecular Weight291.29 g/mol
Exact Mass291.06
IUPAC Name4-methylsulfonyl-2-[[2-(tetrazol-1-yl)acetyl]amino]butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)Cn1cnnn1)C(=O)O
InChIInChI=1S/C8H13N5O5S/c1-19(17,18)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)
InChIKeyIYSIJTLANQQNJX-UHFFFAOYSA-N
XLogP-2.32
TPSA144.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 5-2.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-[[2-(tetrazol-1-yl)acetyl]amino]butanoic acid?
The IUPAC name of 4-methylsulfonyl-2-[[2-(tetrazol-1-yl)acetyl]amino]butanoic acid (CID 24710867) is 4-methylsulfonyl-2-[[2-(tetrazol-1-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 4-methylsulfonyl-2-[[2-(tetrazol-1-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 4-methylsulfonyl-2-[[2-(tetrazol-1-yl)acetyl]amino]butanoic acid is CS(=O)(=O)CCC(NC(=O)Cn1cnnn1)C(=O)O.
What is the InChIKey of 4-methylsulfonyl-2-[[2-(tetrazol-1-yl)acetyl]amino]butanoic acid?
The InChIKey is IYSIJTLANQQNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O5S/c1-19(17,18)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-methylsulfonyl-2-[[2-(tetrazol-1-yl)acetyl]amino]butanoic acid?
4-methylsulfonyl-2-[[2-(tetrazol-1-yl)acetyl]amino]butanoic acid has a molecular weight of 291.29 g/mol, XLogP of -2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-[[2-(tetrazol-1-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 24710867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).