2-[1-(1-amino-3-methyl-1-oxobutan-2-yl)tetrazol-5-yl]sulfanylacetic acid

C8H13N5O3S — CID 106346366

IUPAC2-[1-(1-amino-3-methyl-1-oxobutan-2-yl)tetrazol-5-yl]sulfanylacetic acid
SMILESCC(C)C(C(N)=O)n1nnnc1SCC(=O)O
InChIInChI=1S/C8H13N5O3S/c1-4(2)6(7(9)16)13-8(10-11-12-13)17-3-5(14)15/h4,6H,3H2,1-2H3,(H2,9,16)(H,14,15)
InChIKeyKJHQVLPTROERDM-UHFFFAOYSA-N
MW259.29 g/mol
LogP-0.47
Rot. Bonds6

About 2-[1-(1-amino-3-methyl-1-oxobutan-2-yl)tetrazol-5-yl]sulfanylacetic acid

2-[1-(1-amino-3-methyl-1-oxobutan-2-yl)tetrazol-5-yl]sulfanylacetic acid (PubChem CID 106346366) has the molecular formula C8H13N5O3S and a molecular weight of 259.29 g/mol. Its IUPAC name is 2-[1-(1-amino-3-methyl-1-oxobutan-2-yl)tetrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(1-amino-3-methyl-1-oxobutan-2-yl)tetrazol-5-yl]sulfanylacetic acid
PubChem CID106346366
Molecular FormulaC8H13N5O3S
Molecular Weight259.29 g/mol
Exact Mass259.07
IUPAC Name2-[1-(1-amino-3-methyl-1-oxobutan-2-yl)tetrazol-5-yl]sulfanylacetic acid
SMILESCC(C)C(C(N)=O)n1nnnc1SCC(=O)O
InChIInChI=1S/C8H13N5O3S/c1-4(2)6(7(9)16)13-8(10-11-12-13)17-3-5(14)15/h4,6H,3H2,1-2H3,(H2,9,16)(H,14,15)
InChIKeyKJHQVLPTROERDM-UHFFFAOYSA-N
XLogP-0.47
TPSA123.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-amino-3-methyl-1-oxobutan-2-yl)tetrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(1-amino-3-methyl-1-oxobutan-2-yl)tetrazol-5-yl]sulfanylacetic acid (CID 106346366) is 2-[1-(1-amino-3-methyl-1-oxobutan-2-yl)tetrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(1-amino-3-methyl-1-oxobutan-2-yl)tetrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(1-amino-3-methyl-1-oxobutan-2-yl)tetrazol-5-yl]sulfanylacetic acid is CC(C)C(C(N)=O)n1nnnc1SCC(=O)O.
What is the InChIKey of 2-[1-(1-amino-3-methyl-1-oxobutan-2-yl)tetrazol-5-yl]sulfanylacetic acid?
The InChIKey is KJHQVLPTROERDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O3S/c1-4(2)6(7(9)16)13-8(10-11-12-13)17-3-5(14)15/h4,6H,3H2,1-2H3,(H2,9,16)(H,14,15).
What are the key properties of 2-[1-(1-amino-3-methyl-1-oxobutan-2-yl)tetrazol-5-yl]sulfanylacetic acid?
2-[1-(1-amino-3-methyl-1-oxobutan-2-yl)tetrazol-5-yl]sulfanylacetic acid has a molecular weight of 259.29 g/mol, XLogP of -0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-amino-3-methyl-1-oxobutan-2-yl)tetrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 106346366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).