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

C8H13N3O2S — CID 65209477

IUPAC3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]butanoic acid
SMILESCc1nnc(NC(C(=O)O)C(C)C)s1
InChIInChI=1S/C8H13N3O2S/c1-4(2)6(7(12)13)9-8-11-10-5(3)14-8/h4,6H,1-3H3,(H,9,11)(H,12,13)
InChIKeyHCRXEXOAMSQGOT-UHFFFAOYSA-N
MW215.28 g/mol
LogP1.37
Rot. Bonds4

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

3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]butanoic acid (PubChem CID 65209477) has the molecular formula C8H13N3O2S and a molecular weight of 215.28 g/mol. Its IUPAC name is 3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]butanoic acid
PubChem CID65209477
Molecular FormulaC8H13N3O2S
Molecular Weight215.28 g/mol
Exact Mass215.07
IUPAC Name3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]butanoic acid
SMILESCc1nnc(NC(C(=O)O)C(C)C)s1
InChIInChI=1S/C8H13N3O2S/c1-4(2)6(7(12)13)9-8-11-10-5(3)14-8/h4,6H,1-3H3,(H,9,11)(H,12,13)
InChIKeyHCRXEXOAMSQGOT-UHFFFAOYSA-N
XLogP1.37
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]butanoic acid?
The IUPAC name of 3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]butanoic acid (CID 65209477) is 3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]butanoic acid is Cc1nnc(NC(C(=O)O)C(C)C)s1.
What is the InChIKey of 3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]butanoic acid?
The InChIKey is HCRXEXOAMSQGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2S/c1-4(2)6(7(12)13)9-8-11-10-5(3)14-8/h4,6H,1-3H3,(H,9,11)(H,12,13).
What are the key properties of 3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]butanoic acid?
3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]butanoic acid has a molecular weight of 215.28 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]butanoic acid is sourced from PubChem (CID 65209477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).