2-[methyl(thiatriazol-5-ylcarbamoyl)amino]propanoic acid

C6H9N5O3S — CID 114913546

IUPAC2-[methyl(thiatriazol-5-ylcarbamoyl)amino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)Nc1nnns1
InChIInChI=1S/C6H9N5O3S/c1-3(4(12)13)11(2)6(14)7-5-8-9-10-15-5/h3H,1-2H3,(H,12,13)(H,7,8,10,14)
InChIKeyCEOXGWFHJOZYNK-UHFFFAOYSA-N
MW231.24 g/mol
LogP-0.13
Rot. Bonds3

About 2-[methyl(thiatriazol-5-ylcarbamoyl)amino]propanoic acid

2-[methyl(thiatriazol-5-ylcarbamoyl)amino]propanoic acid (PubChem CID 114913546) has the molecular formula C6H9N5O3S and a molecular weight of 231.24 g/mol. Its IUPAC name is 2-[methyl(thiatriazol-5-ylcarbamoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl(thiatriazol-5-ylcarbamoyl)amino]propanoic acid
PubChem CID114913546
Molecular FormulaC6H9N5O3S
Molecular Weight231.24 g/mol
Exact Mass231.04
IUPAC Name2-[methyl(thiatriazol-5-ylcarbamoyl)amino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)Nc1nnns1
InChIInChI=1S/C6H9N5O3S/c1-3(4(12)13)11(2)6(14)7-5-8-9-10-15-5/h3H,1-2H3,(H,12,13)(H,7,8,10,14)
InChIKeyCEOXGWFHJOZYNK-UHFFFAOYSA-N
XLogP-0.13
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.24
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3,4-Thiadiazol-2-ylcarbamoylamino)propanoic acid
CID 61192589
(2S)-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)propanoic acid
CID 61192835
2-[Methyl(1,3,4-thiadiazol-2-ylcarbamoyl)amino]butanoic acid
CID 61818579
2-[Methyl(1,3,4-thiadiazol-2-ylcarbamoyl)amino]propanoic acid
CID 62628202
(2R)-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)propanoic acid
CID 78972625
2-[Methyl-[(2-methyltetrazol-5-yl)carbamoyl]amino]propanoic acid
CID 81584628
(2S)-2-[methyl(1,3,4-thiadiazol-2-ylcarbamoyl)amino]propanoic acid
CID 94520801
(2S)-3-methyl-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid
CID 104983035
(2R)-3-methyl-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid
CID 104983037
(2S)-2-(thiatriazol-5-ylcarbamoylamino)propanoic acid
CID 104983040
(2R)-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid
CID 104983049
(2R)-2-(thiatriazol-5-ylcarbamoylamino)propanoic acid
CID 104983055

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(thiatriazol-5-ylcarbamoyl)amino]propanoic acid?
The IUPAC name of 2-[methyl(thiatriazol-5-ylcarbamoyl)amino]propanoic acid (CID 114913546) is 2-[methyl(thiatriazol-5-ylcarbamoyl)amino]propanoic acid.
What is the SMILES notation for 2-[methyl(thiatriazol-5-ylcarbamoyl)amino]propanoic acid?
The canonical SMILES for 2-[methyl(thiatriazol-5-ylcarbamoyl)amino]propanoic acid is CC(C(=O)O)N(C)C(=O)Nc1nnns1.
What is the InChIKey of 2-[methyl(thiatriazol-5-ylcarbamoyl)amino]propanoic acid?
The InChIKey is CEOXGWFHJOZYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N5O3S/c1-3(4(12)13)11(2)6(14)7-5-8-9-10-15-5/h3H,1-2H3,(H,12,13)(H,7,8,10,14).
What are the key properties of 2-[methyl(thiatriazol-5-ylcarbamoyl)amino]propanoic acid?
2-[methyl(thiatriazol-5-ylcarbamoyl)amino]propanoic acid has a molecular weight of 231.24 g/mol, XLogP of -0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(thiatriazol-5-ylcarbamoyl)amino]propanoic acid is sourced from PubChem (CID 114913546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).