3-hydroxy-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid

C7H10N4O4S — CID 61192250

IUPAC3-hydroxy-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid
SMILESCC(O)C(NC(=O)Nc1nncs1)C(=O)O
InChIInChI=1S/C7H10N4O4S/c1-3(12)4(5(13)14)9-6(15)10-7-11-8-2-16-7/h2-4,12H,1H3,(H,13,14)(H2,9,10,11,15)
InChIKeyYQJNFQQEFYEQAP-UHFFFAOYSA-N
MW246.25 g/mol
LogP-0.51
Rot. Bonds4

About 3-hydroxy-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid

3-hydroxy-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid (PubChem CID 61192250) has the molecular formula C7H10N4O4S and a molecular weight of 246.25 g/mol. Its IUPAC name is 3-hydroxy-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid
PubChem CID61192250
Molecular FormulaC7H10N4O4S
Molecular Weight246.25 g/mol
Exact Mass246.04
IUPAC Name3-hydroxy-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid
SMILESCC(O)C(NC(=O)Nc1nncs1)C(=O)O
InChIInChI=1S/C7H10N4O4S/c1-3(12)4(5(13)14)9-6(15)10-7-11-8-2-16-7/h2-4,12H,1H3,(H,13,14)(H2,9,10,11,15)
InChIKeyYQJNFQQEFYEQAP-UHFFFAOYSA-N
XLogP-0.51
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.25
LogP ≤ 5-0.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid?
The IUPAC name of 3-hydroxy-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid (CID 61192250) is 3-hydroxy-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-hydroxy-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-hydroxy-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid is CC(O)C(NC(=O)Nc1nncs1)C(=O)O.
What is the InChIKey of 3-hydroxy-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid?
The InChIKey is YQJNFQQEFYEQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O4S/c1-3(12)4(5(13)14)9-6(15)10-7-11-8-2-16-7/h2-4,12H,1H3,(H,13,14)(H2,9,10,11,15).
What are the key properties of 3-hydroxy-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid?
3-hydroxy-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid has a molecular weight of 246.25 g/mol, XLogP of -0.51, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 61192250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).