(2S)-3-hydroxy-2-(thiadiazol-5-ylcarbamoylamino)propanoic acid

C6H8N4O4S — CID 104982995

IUPAC(2S)-3-hydroxy-2-(thiadiazol-5-ylcarbamoylamino)propanoic acid
SMILESO=C(Nc1cnns1)N[C@@H](CO)C(=O)O
InChIInChI=1S/C6H8N4O4S/c11-2-3(5(12)13)8-6(14)9-4-1-7-10-15-4/h1,3,11H,2H2,(H,12,13)(H2,8,9,14)/t3-/m0/s1
InChIKeyUIASJLJXXHZKRS-VKHMYHEASA-N
MW232.22 g/mol
LogP-0.89
Rot. Bonds4

About (2S)-3-hydroxy-2-(thiadiazol-5-ylcarbamoylamino)propanoic acid

(2S)-3-hydroxy-2-(thiadiazol-5-ylcarbamoylamino)propanoic acid (PubChem CID 104982995) has the molecular formula C6H8N4O4S and a molecular weight of 232.22 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-(thiadiazol-5-ylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-(thiadiazol-5-ylcarbamoylamino)propanoic acid
PubChem CID104982995
Molecular FormulaC6H8N4O4S
Molecular Weight232.22 g/mol
Exact Mass232.03
IUPAC Name(2S)-3-hydroxy-2-(thiadiazol-5-ylcarbamoylamino)propanoic acid
SMILESO=C(Nc1cnns1)N[C@@H](CO)C(=O)O
InChIInChI=1S/C6H8N4O4S/c11-2-3(5(12)13)8-6(14)9-4-1-7-10-15-4/h1,3,11H,2H2,(H,12,13)(H2,8,9,14)/t3-/m0/s1
InChIKeyUIASJLJXXHZKRS-VKHMYHEASA-N
XLogP-0.89
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.22
LogP ≤ 5-0.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-(thiadiazol-5-ylcarbamoylamino)propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-(thiadiazol-5-ylcarbamoylamino)propanoic acid (CID 104982995) is (2S)-3-hydroxy-2-(thiadiazol-5-ylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-(thiadiazol-5-ylcarbamoylamino)propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-(thiadiazol-5-ylcarbamoylamino)propanoic acid is O=C(Nc1cnns1)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-3-hydroxy-2-(thiadiazol-5-ylcarbamoylamino)propanoic acid?
The InChIKey is UIASJLJXXHZKRS-VKHMYHEASA-N. The full InChI is InChI=1S/C6H8N4O4S/c11-2-3(5(12)13)8-6(14)9-4-1-7-10-15-4/h1,3,11H,2H2,(H,12,13)(H2,8,9,14)/t3-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-(thiadiazol-5-ylcarbamoylamino)propanoic acid?
(2S)-3-hydroxy-2-(thiadiazol-5-ylcarbamoylamino)propanoic acid has a molecular weight of 232.22 g/mol, XLogP of -0.89, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-(thiadiazol-5-ylcarbamoylamino)propanoic acid is sourced from PubChem (CID 104982995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).