2-acetamido-3-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)propanoic acid

C9H10N6O3S — CID 107768343

IUPAC2-acetamido-3-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)propanoic acid
SMILESCC(=O)NC(CSc1cncc2nnnn12)C(=O)O
InChIInChI=1S/C9H10N6O3S/c1-5(16)11-6(9(17)18)4-19-8-3-10-2-7-12-13-14-15(7)8/h2-3,6H,4H2,1H3,(H,11,16)(H,17,18)
InChIKeyNWMDWIWMBDLBIB-UHFFFAOYSA-N
MW282.29 g/mol
LogP-0.80
Rot. Bonds5

About 2-acetamido-3-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)propanoic acid

2-acetamido-3-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)propanoic acid (PubChem CID 107768343) has the molecular formula C9H10N6O3S and a molecular weight of 282.29 g/mol. Its IUPAC name is 2-acetamido-3-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)propanoic acid
PubChem CID107768343
Molecular FormulaC9H10N6O3S
Molecular Weight282.29 g/mol
Exact Mass282.05
IUPAC Name2-acetamido-3-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)propanoic acid
SMILESCC(=O)NC(CSc1cncc2nnnn12)C(=O)O
InChIInChI=1S/C9H10N6O3S/c1-5(16)11-6(9(17)18)4-19-8-3-10-2-7-12-13-14-15(7)8/h2-3,6H,4H2,1H3,(H,11,16)(H,17,18)
InChIKeyNWMDWIWMBDLBIB-UHFFFAOYSA-N
XLogP-0.80
TPSA122.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)propanoic acid?
The IUPAC name of 2-acetamido-3-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)propanoic acid (CID 107768343) is 2-acetamido-3-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)propanoic acid is CC(=O)NC(CSc1cncc2nnnn12)C(=O)O.
What is the InChIKey of 2-acetamido-3-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)propanoic acid?
The InChIKey is NWMDWIWMBDLBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N6O3S/c1-5(16)11-6(9(17)18)4-19-8-3-10-2-7-12-13-14-15(7)8/h2-3,6H,4H2,1H3,(H,11,16)(H,17,18).
What are the key properties of 2-acetamido-3-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)propanoic acid?
2-acetamido-3-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)propanoic acid has a molecular weight of 282.29 g/mol, XLogP of -0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)propanoic acid is sourced from PubChem (CID 107768343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).