2-methyl-4-(1,2,4-thiadiazol-5-ylamino)butanoic acid

C7H11N3O2S — CID 80539555

IUPAC2-methyl-4-(1,2,4-thiadiazol-5-ylamino)butanoic acid
SMILESCC(CCNc1ncns1)C(=O)O
InChIInChI=1S/C7H11N3O2S/c1-5(6(11)12)2-3-8-7-9-4-10-13-7/h4-5H,2-3H2,1H3,(H,11,12)(H,8,9,10)
InChIKeyJPUMLDBAYWGRPC-UHFFFAOYSA-N
MW201.25 g/mol
LogP1.06
Rot. Bonds5

About 2-methyl-4-(1,2,4-thiadiazol-5-ylamino)butanoic acid

2-methyl-4-(1,2,4-thiadiazol-5-ylamino)butanoic acid (PubChem CID 80539555) has the molecular formula C7H11N3O2S and a molecular weight of 201.25 g/mol. Its IUPAC name is 2-methyl-4-(1,2,4-thiadiazol-5-ylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-(1,2,4-thiadiazol-5-ylamino)butanoic acid
PubChem CID80539555
Molecular FormulaC7H11N3O2S
Molecular Weight201.25 g/mol
Exact Mass201.06
IUPAC Name2-methyl-4-(1,2,4-thiadiazol-5-ylamino)butanoic acid
SMILESCC(CCNc1ncns1)C(=O)O
InChIInChI=1S/C7H11N3O2S/c1-5(6(11)12)2-3-8-7-9-4-10-13-7/h4-5H,2-3H2,1H3,(H,11,12)(H,8,9,10)
InChIKeyJPUMLDBAYWGRPC-UHFFFAOYSA-N
XLogP1.06
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N'-(1,2,4-thiadiazol-5-yl)ethane-1,2-diamine
CID 65272508
2-methyl-4-[(1-methylimidazol-2-yl)amino]butanoic acid
CID 80539688
5-(1,2,4-thiadiazol-5-ylamino)hexanoic acid
CID 82846013
2-methyl-4-(pyridin-4-ylamino)butanoic acid
CID 80539478
4-[(5-bromothiophen-2-yl)amino]-2-methylbutanoic acid
CID 115220505
N-octyl-1,2,4-thiadiazol-5-amine
CID 115568955
2-methyl-4-(quinazolin-4-ylamino)butanoic acid
CID 80539709
2-methyl-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136959337
2-methyl-4-(thiophen-2-ylamino)butanoic acid
CID 115220490
N-ethyl-1,2,4-thiadiazol-5-amine;molecular hydrogen
CID 164869847
2-methyl-4-(2,4,5-trimethylanilino)butanoic acid
CID 115220532
4-[(6-chloropyrazin-2-yl)amino]-2-methylbutanoic acid
CID 114335486

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(1,2,4-thiadiazol-5-ylamino)butanoic acid?
The IUPAC name of 2-methyl-4-(1,2,4-thiadiazol-5-ylamino)butanoic acid (CID 80539555) is 2-methyl-4-(1,2,4-thiadiazol-5-ylamino)butanoic acid.
What is the SMILES notation for 2-methyl-4-(1,2,4-thiadiazol-5-ylamino)butanoic acid?
The canonical SMILES for 2-methyl-4-(1,2,4-thiadiazol-5-ylamino)butanoic acid is CC(CCNc1ncns1)C(=O)O.
What is the InChIKey of 2-methyl-4-(1,2,4-thiadiazol-5-ylamino)butanoic acid?
The InChIKey is JPUMLDBAYWGRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2S/c1-5(6(11)12)2-3-8-7-9-4-10-13-7/h4-5H,2-3H2,1H3,(H,11,12)(H,8,9,10).
What are the key properties of 2-methyl-4-(1,2,4-thiadiazol-5-ylamino)butanoic acid?
2-methyl-4-(1,2,4-thiadiazol-5-ylamino)butanoic acid has a molecular weight of 201.25 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1,2,4-thiadiazol-5-ylamino)butanoic acid is sourced from PubChem (CID 80539555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).