3-[(3-methyl-1,2,4-thiadiazol-5-yl)-propan-2-ylamino]propanoic acid

C9H15N3O2S — CID 65267895

IUPAC3-[(3-methyl-1,2,4-thiadiazol-5-yl)-propan-2-ylamino]propanoic acid
SMILESCc1nsc(N(CCC(=O)O)C(C)C)n1
InChIInChI=1S/C9H15N3O2S/c1-6(2)12(5-4-8(13)14)9-10-7(3)11-15-9/h6H,4-5H2,1-3H3,(H,13,14)
InChIKeyGCOIDDWCFGLGLS-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.54
Rot. Bonds5

About 3-[(3-methyl-1,2,4-thiadiazol-5-yl)-propan-2-ylamino]propanoic acid

3-[(3-methyl-1,2,4-thiadiazol-5-yl)-propan-2-ylamino]propanoic acid (PubChem CID 65267895) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is 3-[(3-methyl-1,2,4-thiadiazol-5-yl)-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-methyl-1,2,4-thiadiazol-5-yl)-propan-2-ylamino]propanoic acid
PubChem CID65267895
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Name3-[(3-methyl-1,2,4-thiadiazol-5-yl)-propan-2-ylamino]propanoic acid
SMILESCc1nsc(N(CCC(=O)O)C(C)C)n1
InChIInChI=1S/C9H15N3O2S/c1-6(2)12(5-4-8(13)14)9-10-7(3)11-15-9/h6H,4-5H2,1-3H3,(H,13,14)
InChIKeyGCOIDDWCFGLGLS-UHFFFAOYSA-N
XLogP1.54
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-Ethyl-1,2,4-thiadiazol-5-yl)acetic acid
CID 82411882
3-[Cyclopropyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 107304276
4-[Propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304279
3-[Methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 107304286
3-[Ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 107304289
2-Methyl-3-{methyl[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino}propanoic acid
CID 107304302
3-[Ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304325
Methyl 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate
CID 107305865
3-[Propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 113943857
3-[Ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanoic acid
CID 113943863
2-(5-Methyl-1,2,4-thiadiazol-3-yl)acetic acid
CID 69479872
3-[(3-Methyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid
CID 65267483

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-1,2,4-thiadiazol-5-yl)-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(3-methyl-1,2,4-thiadiazol-5-yl)-propan-2-ylamino]propanoic acid (CID 65267895) is 3-[(3-methyl-1,2,4-thiadiazol-5-yl)-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(3-methyl-1,2,4-thiadiazol-5-yl)-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(3-methyl-1,2,4-thiadiazol-5-yl)-propan-2-ylamino]propanoic acid is Cc1nsc(N(CCC(=O)O)C(C)C)n1.
What is the InChIKey of 3-[(3-methyl-1,2,4-thiadiazol-5-yl)-propan-2-ylamino]propanoic acid?
The InChIKey is GCOIDDWCFGLGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-6(2)12(5-4-8(13)14)9-10-7(3)11-15-9/h6H,4-5H2,1-3H3,(H,13,14).
What are the key properties of 3-[(3-methyl-1,2,4-thiadiazol-5-yl)-propan-2-ylamino]propanoic acid?
3-[(3-methyl-1,2,4-thiadiazol-5-yl)-propan-2-ylamino]propanoic acid has a molecular weight of 229.30 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-1,2,4-thiadiazol-5-yl)-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 65267895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).