4-methoxy-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid

C8H13N3O3S — CID 65267719

IUPAC4-methoxy-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid
SMILESCOCCC(Nc1nc(C)ns1)C(=O)O
InChIInChI=1S/C8H13N3O3S/c1-5-9-8(15-11-5)10-6(7(12)13)3-4-14-2/h6H,3-4H2,1-2H3,(H,12,13)(H,9,10,11)
InChIKeyJZAZALPQZHJNOO-UHFFFAOYSA-N
MW231.28 g/mol
LogP0.75
Rot. Bonds6

About 4-methoxy-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid

4-methoxy-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid (PubChem CID 65267719) has the molecular formula C8H13N3O3S and a molecular weight of 231.28 g/mol. Its IUPAC name is 4-methoxy-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid
PubChem CID65267719
Molecular FormulaC8H13N3O3S
Molecular Weight231.28 g/mol
Exact Mass231.07
IUPAC Name4-methoxy-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid
SMILESCOCCC(Nc1nc(C)ns1)C(=O)O
InChIInChI=1S/C8H13N3O3S/c1-5-9-8(15-11-5)10-6(7(12)13)3-4-14-2/h6H,3-4H2,1-2H3,(H,12,13)(H,9,10,11)
InChIKeyJZAZALPQZHJNOO-UHFFFAOYSA-N
XLogP0.75
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid?
The IUPAC name of 4-methoxy-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid (CID 65267719) is 4-methoxy-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid.
What is the SMILES notation for 4-methoxy-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid?
The canonical SMILES for 4-methoxy-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid is COCCC(Nc1nc(C)ns1)C(=O)O.
What is the InChIKey of 4-methoxy-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid?
The InChIKey is JZAZALPQZHJNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3S/c1-5-9-8(15-11-5)10-6(7(12)13)3-4-14-2/h6H,3-4H2,1-2H3,(H,12,13)(H,9,10,11).
What are the key properties of 4-methoxy-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid?
4-methoxy-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid has a molecular weight of 231.28 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid is sourced from PubChem (CID 65267719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).