2-amino-3-(pyrazin-2-ylmethylsulfanyl)propanoic acid

C8H11N3O2S — CID 43440643

IUPAC2-amino-3-(pyrazin-2-ylmethylsulfanyl)propanoic acid
SMILESNC(CSCc1cnccn1)C(=O)O
InChIInChI=1S/C8H11N3O2S/c9-7(8(12)13)5-14-4-6-3-10-1-2-11-6/h1-3,7H,4-5,9H2,(H,12,13)
InChIKeyBKYYVBBURSRAJE-UHFFFAOYSA-N
MW213.26 g/mol
LogP0.12
Rot. Bonds5

About 2-amino-3-(pyrazin-2-ylmethylsulfanyl)propanoic acid

2-amino-3-(pyrazin-2-ylmethylsulfanyl)propanoic acid (PubChem CID 43440643) has the molecular formula C8H11N3O2S and a molecular weight of 213.26 g/mol. Its IUPAC name is 2-amino-3-(pyrazin-2-ylmethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(pyrazin-2-ylmethylsulfanyl)propanoic acid
PubChem CID43440643
Molecular FormulaC8H11N3O2S
Molecular Weight213.26 g/mol
Exact Mass213.06
IUPAC Name2-amino-3-(pyrazin-2-ylmethylsulfanyl)propanoic acid
SMILESNC(CSCc1cnccn1)C(=O)O
InChIInChI=1S/C8H11N3O2S/c9-7(8(12)13)5-14-4-6-3-10-1-2-11-6/h1-3,7H,4-5,9H2,(H,12,13)
InChIKeyBKYYVBBURSRAJE-UHFFFAOYSA-N
XLogP0.12
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(pyrazin-2-ylmethylsulfanyl)propanoic acid?
The IUPAC name of 2-amino-3-(pyrazin-2-ylmethylsulfanyl)propanoic acid (CID 43440643) is 2-amino-3-(pyrazin-2-ylmethylsulfanyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(pyrazin-2-ylmethylsulfanyl)propanoic acid?
The canonical SMILES for 2-amino-3-(pyrazin-2-ylmethylsulfanyl)propanoic acid is NC(CSCc1cnccn1)C(=O)O.
What is the InChIKey of 2-amino-3-(pyrazin-2-ylmethylsulfanyl)propanoic acid?
The InChIKey is BKYYVBBURSRAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2S/c9-7(8(12)13)5-14-4-6-3-10-1-2-11-6/h1-3,7H,4-5,9H2,(H,12,13).
What are the key properties of 2-amino-3-(pyrazin-2-ylmethylsulfanyl)propanoic acid?
2-amino-3-(pyrazin-2-ylmethylsulfanyl)propanoic acid has a molecular weight of 213.26 g/mol, XLogP of 0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(pyrazin-2-ylmethylsulfanyl)propanoic acid is sourced from PubChem (CID 43440643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).