(2R)-2-(thiatriazol-5-ylcarbamoylamino)butanedioic acid

C6H7N5O5S — CID 104983028

IUPAC(2R)-2-(thiatriazol-5-ylcarbamoylamino)butanedioic acid
SMILESO=C(O)C[C@@H](NC(=O)Nc1nnns1)C(=O)O
InChIInChI=1S/C6H7N5O5S/c12-3(13)1-2(4(14)15)7-5(16)8-6-9-10-11-17-6/h2H,1H2,(H,12,13)(H,14,15)(H2,7,8,9,11,16)/t2-/m1/s1
InChIKeyIEMKAGHAESYVMW-UWTATZPHSA-N
MW261.22 g/mol
LogP-1.02
Rot. Bonds5

About (2R)-2-(thiatriazol-5-ylcarbamoylamino)butanedioic acid

(2R)-2-(thiatriazol-5-ylcarbamoylamino)butanedioic acid (PubChem CID 104983028) has the molecular formula C6H7N5O5S and a molecular weight of 261.22 g/mol. Its IUPAC name is (2R)-2-(thiatriazol-5-ylcarbamoylamino)butanedioic acid.

Molecular Properties

Compound Name(2R)-2-(thiatriazol-5-ylcarbamoylamino)butanedioic acid
PubChem CID104983028
Molecular FormulaC6H7N5O5S
Molecular Weight261.22 g/mol
Exact Mass261.02
IUPAC Name(2R)-2-(thiatriazol-5-ylcarbamoylamino)butanedioic acid
SMILESO=C(O)C[C@@H](NC(=O)Nc1nnns1)C(=O)O
InChIInChI=1S/C6H7N5O5S/c12-3(13)1-2(4(14)15)7-5(16)8-6-9-10-11-17-6/h2H,1H2,(H,12,13)(H,14,15)(H2,7,8,9,11,16)/t2-/m1/s1
InChIKeyIEMKAGHAESYVMW-UWTATZPHSA-N
XLogP-1.02
TPSA154.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.22
LogP ≤ 5-1.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(thiatriazol-5-ylcarbamoylamino)butanedioic acid?
The IUPAC name of (2R)-2-(thiatriazol-5-ylcarbamoylamino)butanedioic acid (CID 104983028) is (2R)-2-(thiatriazol-5-ylcarbamoylamino)butanedioic acid.
What is the SMILES notation for (2R)-2-(thiatriazol-5-ylcarbamoylamino)butanedioic acid?
The canonical SMILES for (2R)-2-(thiatriazol-5-ylcarbamoylamino)butanedioic acid is O=C(O)C[C@@H](NC(=O)Nc1nnns1)C(=O)O.
What is the InChIKey of (2R)-2-(thiatriazol-5-ylcarbamoylamino)butanedioic acid?
The InChIKey is IEMKAGHAESYVMW-UWTATZPHSA-N. The full InChI is InChI=1S/C6H7N5O5S/c12-3(13)1-2(4(14)15)7-5(16)8-6-9-10-11-17-6/h2H,1H2,(H,12,13)(H,14,15)(H2,7,8,9,11,16)/t2-/m1/s1.
What are the key properties of (2R)-2-(thiatriazol-5-ylcarbamoylamino)butanedioic acid?
(2R)-2-(thiatriazol-5-ylcarbamoylamino)butanedioic acid has a molecular weight of 261.22 g/mol, XLogP of -1.02, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(thiatriazol-5-ylcarbamoylamino)butanedioic acid is sourced from PubChem (CID 104983028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).