2,2-dimethyl-3-(1,3,4-thiadiazol-2-ylamino)propanoic acid

C7H11N3O2S — CID 115427794

IUPAC2,2-dimethyl-3-(1,3,4-thiadiazol-2-ylamino)propanoic acid
SMILESCC(C)(CNc1nncs1)C(=O)O
InChIInChI=1S/C7H11N3O2S/c1-7(2,5(11)12)3-8-6-10-9-4-13-6/h4H,3H2,1-2H3,(H,8,10)(H,11,12)
InChIKeyGFVTXVZRSGKFRV-UHFFFAOYSA-N
MW201.25 g/mol
LogP1.06
Rot. Bonds4

About 2,2-dimethyl-3-(1,3,4-thiadiazol-2-ylamino)propanoic acid

2,2-dimethyl-3-(1,3,4-thiadiazol-2-ylamino)propanoic acid (PubChem CID 115427794) has the molecular formula C7H11N3O2S and a molecular weight of 201.25 g/mol. Its IUPAC name is 2,2-dimethyl-3-(1,3,4-thiadiazol-2-ylamino)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(1,3,4-thiadiazol-2-ylamino)propanoic acid
PubChem CID115427794
Molecular FormulaC7H11N3O2S
Molecular Weight201.25 g/mol
Exact Mass201.06
IUPAC Name2,2-dimethyl-3-(1,3,4-thiadiazol-2-ylamino)propanoic acid
SMILESCC(C)(CNc1nncs1)C(=O)O
InChIInChI=1S/C7H11N3O2S/c1-7(2,5(11)12)3-8-6-10-9-4-13-6/h4H,3H2,1-2H3,(H,8,10)(H,11,12)
InChIKeyGFVTXVZRSGKFRV-UHFFFAOYSA-N
XLogP1.06
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(1,3,4-thiadiazol-2-ylamino)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(1,3,4-thiadiazol-2-ylamino)propanoic acid (CID 115427794) is 2,2-dimethyl-3-(1,3,4-thiadiazol-2-ylamino)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(1,3,4-thiadiazol-2-ylamino)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(1,3,4-thiadiazol-2-ylamino)propanoic acid is CC(C)(CNc1nncs1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-(1,3,4-thiadiazol-2-ylamino)propanoic acid?
The InChIKey is GFVTXVZRSGKFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2S/c1-7(2,5(11)12)3-8-6-10-9-4-13-6/h4H,3H2,1-2H3,(H,8,10)(H,11,12).
What are the key properties of 2,2-dimethyl-3-(1,3,4-thiadiazol-2-ylamino)propanoic acid?
2,2-dimethyl-3-(1,3,4-thiadiazol-2-ylamino)propanoic acid has a molecular weight of 201.25 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(1,3,4-thiadiazol-2-ylamino)propanoic acid is sourced from PubChem (CID 115427794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).