2-[acetyl(methyl)amino]-3-[azanylidyne(oxo)-λ6-sulfanyl]-3-methylbutanoic acid

C8H14N2O4S — CID 90326405

IUPAC2-[acetyl(methyl)amino]-3-[azanylidyne(oxo)-λ6-sulfanyl]-3-methylbutanoic acid
SMILESCC(=O)N(C)C(C(=O)O)C(C)(C)S(#N)=O
InChIInChI=1S/C8H14N2O4S/c1-5(11)10(4)6(7(12)13)8(2,3)15(9)14/h6H,1-4H3,(H,12,13)
InChIKeyGFYZZQBUKSKAQI-UHFFFAOYSA-N
MW234.28 g/mol
LogP-0.08
Rot. Bonds3

About 2-[acetyl(methyl)amino]-3-[azanylidyne(oxo)-λ6-sulfanyl]-3-methylbutanoic acid

2-[acetyl(methyl)amino]-3-[azanylidyne(oxo)-λ6-sulfanyl]-3-methylbutanoic acid (PubChem CID 90326405) has the molecular formula C8H14N2O4S and a molecular weight of 234.28 g/mol. Its IUPAC name is 2-[acetyl(methyl)amino]-3-[azanylidyne(oxo)-λ6-sulfanyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[acetyl(methyl)amino]-3-[azanylidyne(oxo)-λ6-sulfanyl]-3-methylbutanoic acid
PubChem CID90326405
Molecular FormulaC8H14N2O4S
Molecular Weight234.28 g/mol
Exact Mass234.07
IUPAC Name2-[acetyl(methyl)amino]-3-[azanylidyne(oxo)-λ6-sulfanyl]-3-methylbutanoic acid
SMILESCC(=O)N(C)C(C(=O)O)C(C)(C)S(#N)=O
InChIInChI=1S/C8H14N2O4S/c1-5(11)10(4)6(7(12)13)8(2,3)15(9)14/h6H,1-4H3,(H,12,13)
InChIKeyGFYZZQBUKSKAQI-UHFFFAOYSA-N
XLogP-0.08
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(methyl)amino]-3-[azanylidyne(oxo)-λ6-sulfanyl]-3-methylbutanoic acid?
The IUPAC name of 2-[acetyl(methyl)amino]-3-[azanylidyne(oxo)-λ6-sulfanyl]-3-methylbutanoic acid (CID 90326405) is 2-[acetyl(methyl)amino]-3-[azanylidyne(oxo)-λ6-sulfanyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[acetyl(methyl)amino]-3-[azanylidyne(oxo)-λ6-sulfanyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[acetyl(methyl)amino]-3-[azanylidyne(oxo)-λ6-sulfanyl]-3-methylbutanoic acid is CC(=O)N(C)C(C(=O)O)C(C)(C)S(#N)=O.
What is the InChIKey of 2-[acetyl(methyl)amino]-3-[azanylidyne(oxo)-λ6-sulfanyl]-3-methylbutanoic acid?
The InChIKey is GFYZZQBUKSKAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O4S/c1-5(11)10(4)6(7(12)13)8(2,3)15(9)14/h6H,1-4H3,(H,12,13).
What are the key properties of 2-[acetyl(methyl)amino]-3-[azanylidyne(oxo)-λ6-sulfanyl]-3-methylbutanoic acid?
2-[acetyl(methyl)amino]-3-[azanylidyne(oxo)-λ6-sulfanyl]-3-methylbutanoic acid has a molecular weight of 234.28 g/mol, XLogP of -0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(methyl)amino]-3-[azanylidyne(oxo)-λ6-sulfanyl]-3-methylbutanoic acid is sourced from PubChem (CID 90326405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).