(2S)-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid

C6H9N5O3S — CID 104983056

IUPAC(2S)-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid
SMILESCC[C@H](NC(=O)Nc1nnns1)C(=O)O
InChIInChI=1S/C6H9N5O3S/c1-2-3(4(12)13)7-5(14)8-6-9-10-11-15-6/h3H,2H2,1H3,(H,12,13)(H2,7,8,9,11,14)/t3-/m0/s1
InChIKeyAYQZSUARAQLIPC-VKHMYHEASA-N
MW231.24 g/mol
LogP-0.08
Rot. Bonds4

About (2S)-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid

(2S)-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid (PubChem CID 104983056) has the molecular formula C6H9N5O3S and a molecular weight of 231.24 g/mol. Its IUPAC name is (2S)-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid
PubChem CID104983056
Molecular FormulaC6H9N5O3S
Molecular Weight231.24 g/mol
Exact Mass231.04
IUPAC Name(2S)-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid
SMILESCC[C@H](NC(=O)Nc1nnns1)C(=O)O
InChIInChI=1S/C6H9N5O3S/c1-2-3(4(12)13)7-5(14)8-6-9-10-11-15-6/h3H,2H2,1H3,(H,12,13)(H2,7,8,9,11,14)/t3-/m0/s1
InChIKeyAYQZSUARAQLIPC-VKHMYHEASA-N
XLogP-0.08
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.24
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3,4-Thiadiazol-2-ylcarbamoylamino)butanoic acid
CID 61192362
3-Methyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid
CID 61192470
2-(1,3,4-Thiadiazol-2-ylcarbamoylamino)propanoic acid
CID 61192589
(2S)-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)propanoic acid
CID 61192835
(2S)-3-methyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid
CID 61192948
2-[Methyl(1,3,4-thiadiazol-2-ylcarbamoyl)amino]butanoic acid
CID 61818579
(2R)-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid
CID 65809120
(2R)-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)propanoic acid
CID 78972625
(2R)-3-methyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid
CID 79010024
2-[(2-Methyltetrazol-5-yl)carbamoylamino]butanoic acid
CID 81584634
(2R)-2-[(2-methyltetrazol-5-yl)carbamoylamino]butanoic acid
CID 81585235
(2S)-2-[(2-methyltetrazol-5-yl)carbamoylamino]butanoic acid
CID 81663366

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid (CID 104983056) is (2S)-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid is CC[C@H](NC(=O)Nc1nnns1)C(=O)O.
What is the InChIKey of (2S)-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid?
The InChIKey is AYQZSUARAQLIPC-VKHMYHEASA-N. The full InChI is InChI=1S/C6H9N5O3S/c1-2-3(4(12)13)7-5(14)8-6-9-10-11-15-6/h3H,2H2,1H3,(H,12,13)(H2,7,8,9,11,14)/t3-/m0/s1.
What are the key properties of (2S)-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid?
(2S)-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid has a molecular weight of 231.24 g/mol, XLogP of -0.08, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 104983056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).