3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]-2-methylpropanoic acid

C9H13N3O2S — CID 65270826

IUPAC3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]-2-methylpropanoic acid
SMILESCC(CNc1nc(C2CC2)ns1)C(=O)O
InChIInChI=1S/C9H13N3O2S/c1-5(8(13)14)4-10-9-11-7(12-15-9)6-2-3-6/h5-6H,2-4H2,1H3,(H,13,14)(H,10,11,12)
InChIKeyUYMJWEZMFFFPIB-UHFFFAOYSA-N
MW227.29 g/mol
LogP1.55
Rot. Bonds5

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

3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]-2-methylpropanoic acid (PubChem CID 65270826) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is 3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]-2-methylpropanoic acid
PubChem CID65270826
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]-2-methylpropanoic acid
SMILESCC(CNc1nc(C2CC2)ns1)C(=O)O
InChIInChI=1S/C9H13N3O2S/c1-5(8(13)14)4-10-9-11-7(12-15-9)6-2-3-6/h5-6H,2-4H2,1H3,(H,13,14)(H,10,11,12)
InChIKeyUYMJWEZMFFFPIB-UHFFFAOYSA-N
XLogP1.55
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-N-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)propane-1,2-diamine
CID 65275684
1-cyclopropyl-2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]ethanol
CID 65274384
1-[2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]ethylamino]propan-2-ol
CID 104594431
(2S)-2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]hexanoic acid
CID 122062834
N-[2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]ethyl]acetamide
CID 65271621
1-N-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-2-methylpropane-1,2-diamine
CID 115303698
N-(2-chloro-2-cyclopropylethyl)-3-cyclopropyl-1,2,4-thiadiazol-5-amine
CID 65277411
3-cyclopropyl-N-(2-methyl-3-piperidin-1-ylpropyl)-1,2,4-thiadiazol-5-amine
CID 65271588
4-[2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]ethyl]heptanoic acid
CID 65270322
3-cyclopropyl-N-(3-methylsulfinylbutyl)-1,2,4-thiadiazol-5-amine
CID 115715825
3-cyclopropyl-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1,2,4-thiadiazol-5-amine
CID 65276766
(2S,3S)-2-[(3-cyclopentyl-1,2,4-thiadiazol-5-yl)amino]-3-methylpentanoic acid
CID 122106295

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]-2-methylpropanoic acid (CID 65270826) is 3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]-2-methylpropanoic acid is CC(CNc1nc(C2CC2)ns1)C(=O)O.
What is the InChIKey of 3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]-2-methylpropanoic acid?
The InChIKey is UYMJWEZMFFFPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-5(8(13)14)4-10-9-11-7(12-15-9)6-2-3-6/h5-6H,2-4H2,1H3,(H,13,14)(H,10,11,12).
What are the key properties of 3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]-2-methylpropanoic acid?
3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]-2-methylpropanoic acid has a molecular weight of 227.29 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 65270826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).