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

C8H12N4O3S — CID 80540120

IUPAC2-methyl-4-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid
SMILESCC(CCNC(=O)Nc1nncs1)C(=O)O
InChIInChI=1S/C8H12N4O3S/c1-5(6(13)14)2-3-9-7(15)11-8-12-10-4-16-8/h4-5H,2-3H2,1H3,(H,13,14)(H2,9,11,12,15)
InChIKeyVRVLHCXEGJLJFG-UHFFFAOYSA-N
MW244.28 g/mol
LogP0.77
Rot. Bonds5

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

2-methyl-4-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid (PubChem CID 80540120) has the molecular formula C8H12N4O3S and a molecular weight of 244.28 g/mol. Its IUPAC name is 2-methyl-4-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid
PubChem CID80540120
Molecular FormulaC8H12N4O3S
Molecular Weight244.28 g/mol
Exact Mass244.06
IUPAC Name2-methyl-4-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid
SMILESCC(CCNC(=O)Nc1nncs1)C(=O)O
InChIInChI=1S/C8H12N4O3S/c1-5(6(13)14)2-3-9-7(15)11-8-12-10-4-16-8/h4-5H,2-3H2,1H3,(H,13,14)(H2,9,11,12,15)
InChIKeyVRVLHCXEGJLJFG-UHFFFAOYSA-N
XLogP0.77
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid?
The IUPAC name of 2-methyl-4-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid (CID 80540120) is 2-methyl-4-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for 2-methyl-4-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid?
The canonical SMILES for 2-methyl-4-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid is CC(CCNC(=O)Nc1nncs1)C(=O)O.
What is the InChIKey of 2-methyl-4-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid?
The InChIKey is VRVLHCXEGJLJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3S/c1-5(6(13)14)2-3-9-7(15)11-8-12-10-4-16-8/h4-5H,2-3H2,1H3,(H,13,14)(H2,9,11,12,15).
What are the key properties of 2-methyl-4-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid?
2-methyl-4-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid has a molecular weight of 244.28 g/mol, XLogP of 0.77, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 80540120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).