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

C9H15N3O2S — CID 65267662

IUPAC3-methyl-2-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]butanoic acid
SMILESCc1nsc(NCC(C(=O)O)C(C)C)n1
InChIInChI=1S/C9H15N3O2S/c1-5(2)7(8(13)14)4-10-9-11-6(3)12-15-9/h5,7H,4H2,1-3H3,(H,13,14)(H,10,11,12)
InChIKeyVPCITVNFTIVPNM-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.62
Rot. Bonds5

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

3-methyl-2-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]butanoic acid (PubChem CID 65267662) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is 3-methyl-2-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]butanoic acid
PubChem CID65267662
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Name3-methyl-2-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]butanoic acid
SMILESCc1nsc(NCC(C(=O)O)C(C)C)n1
InChIInChI=1S/C9H15N3O2S/c1-5(2)7(8(13)14)4-10-9-11-6(3)12-15-9/h5,7H,4H2,1-3H3,(H,13,14)(H,10,11,12)
InChIKeyVPCITVNFTIVPNM-UHFFFAOYSA-N
XLogP1.62
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]butanoic acid (CID 65267662) is 3-methyl-2-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]butanoic acid is Cc1nsc(NCC(C(=O)O)C(C)C)n1.
What is the InChIKey of 3-methyl-2-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]butanoic acid?
The InChIKey is VPCITVNFTIVPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-5(2)7(8(13)14)4-10-9-11-6(3)12-15-9/h5,7H,4H2,1-3H3,(H,13,14)(H,10,11,12).
What are the key properties of 3-methyl-2-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]butanoic acid?
3-methyl-2-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]butanoic acid has a molecular weight of 229.30 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]butanoic acid is sourced from PubChem (CID 65267662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).