4-amino-4-oxo-2-(1,2,5-thiadiazole-3-carbonylamino)butanoic acid

C7H8N4O4S — CID 43522543

IUPAC4-amino-4-oxo-2-(1,2,5-thiadiazole-3-carbonylamino)butanoic acid
SMILESNC(=O)CC(NC(=O)c1cnsn1)C(=O)O
InChIInChI=1S/C7H8N4O4S/c8-5(12)1-3(7(14)15)10-6(13)4-2-9-16-11-4/h2-3H,1H2,(H2,8,12)(H,10,13)(H,14,15)
InChIKeySLLZUSBWWDUJSR-UHFFFAOYSA-N
MW244.23 g/mol
LogP-1.40
Rot. Bonds5

About 4-amino-4-oxo-2-(1,2,5-thiadiazole-3-carbonylamino)butanoic acid

4-amino-4-oxo-2-(1,2,5-thiadiazole-3-carbonylamino)butanoic acid (PubChem CID 43522543) has the molecular formula C7H8N4O4S and a molecular weight of 244.23 g/mol. Its IUPAC name is 4-amino-4-oxo-2-(1,2,5-thiadiazole-3-carbonylamino)butanoic acid.

Molecular Properties

Compound Name4-amino-4-oxo-2-(1,2,5-thiadiazole-3-carbonylamino)butanoic acid
PubChem CID43522543
Molecular FormulaC7H8N4O4S
Molecular Weight244.23 g/mol
Exact Mass244.03
IUPAC Name4-amino-4-oxo-2-(1,2,5-thiadiazole-3-carbonylamino)butanoic acid
SMILESNC(=O)CC(NC(=O)c1cnsn1)C(=O)O
InChIInChI=1S/C7H8N4O4S/c8-5(12)1-3(7(14)15)10-6(13)4-2-9-16-11-4/h2-3H,1H2,(H2,8,12)(H,10,13)(H,14,15)
InChIKeySLLZUSBWWDUJSR-UHFFFAOYSA-N
XLogP-1.40
TPSA135.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.23
LogP ≤ 5-1.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-oxo-2-(1,2,5-thiadiazole-3-carbonylamino)butanoic acid?
The IUPAC name of 4-amino-4-oxo-2-(1,2,5-thiadiazole-3-carbonylamino)butanoic acid (CID 43522543) is 4-amino-4-oxo-2-(1,2,5-thiadiazole-3-carbonylamino)butanoic acid.
What is the SMILES notation for 4-amino-4-oxo-2-(1,2,5-thiadiazole-3-carbonylamino)butanoic acid?
The canonical SMILES for 4-amino-4-oxo-2-(1,2,5-thiadiazole-3-carbonylamino)butanoic acid is NC(=O)CC(NC(=O)c1cnsn1)C(=O)O.
What is the InChIKey of 4-amino-4-oxo-2-(1,2,5-thiadiazole-3-carbonylamino)butanoic acid?
The InChIKey is SLLZUSBWWDUJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O4S/c8-5(12)1-3(7(14)15)10-6(13)4-2-9-16-11-4/h2-3H,1H2,(H2,8,12)(H,10,13)(H,14,15).
What are the key properties of 4-amino-4-oxo-2-(1,2,5-thiadiazole-3-carbonylamino)butanoic acid?
4-amino-4-oxo-2-(1,2,5-thiadiazole-3-carbonylamino)butanoic acid has a molecular weight of 244.23 g/mol, XLogP of -1.40, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-oxo-2-(1,2,5-thiadiazole-3-carbonylamino)butanoic acid is sourced from PubChem (CID 43522543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).