2-[acetyl(methyl)amino]-3-methyl-3-nitrososulfanylbutanoic acid

C8H14N2O4S — CID 89412822

IUPAC2-[acetyl(methyl)amino]-3-methyl-3-nitrososulfanylbutanoic acid
SMILESCC(=O)N(C)C(C(=O)O)C(C)(C)SN=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)
InChIKeyVSQSFYHQRLWHQO-UHFFFAOYSA-N
MW234.28 g/mol
LogP1.11
Rot. Bonds5

About 2-[acetyl(methyl)amino]-3-methyl-3-nitrososulfanylbutanoic acid

2-[acetyl(methyl)amino]-3-methyl-3-nitrososulfanylbutanoic acid (PubChem CID 89412822) has the molecular formula C8H14N2O4S and a molecular weight of 234.28 g/mol. Its IUPAC name is 2-[acetyl(methyl)amino]-3-methyl-3-nitrososulfanylbutanoic acid.

Molecular Properties

Compound Name2-[acetyl(methyl)amino]-3-methyl-3-nitrososulfanylbutanoic acid
PubChem CID89412822
Molecular FormulaC8H14N2O4S
Molecular Weight234.28 g/mol
Exact Mass234.07
IUPAC Name2-[acetyl(methyl)amino]-3-methyl-3-nitrososulfanylbutanoic acid
SMILESCC(=O)N(C)C(C(=O)O)C(C)(C)SN=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)
InChIKeyVSQSFYHQRLWHQO-UHFFFAOYSA-N
XLogP1.11
TPSA87.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(methyl)amino]-3-methyl-3-nitrososulfanylbutanoic acid?
The IUPAC name of 2-[acetyl(methyl)amino]-3-methyl-3-nitrososulfanylbutanoic acid (CID 89412822) is 2-[acetyl(methyl)amino]-3-methyl-3-nitrososulfanylbutanoic acid.
What is the SMILES notation for 2-[acetyl(methyl)amino]-3-methyl-3-nitrososulfanylbutanoic acid?
The canonical SMILES for 2-[acetyl(methyl)amino]-3-methyl-3-nitrososulfanylbutanoic acid is CC(=O)N(C)C(C(=O)O)C(C)(C)SN=O.
What is the InChIKey of 2-[acetyl(methyl)amino]-3-methyl-3-nitrososulfanylbutanoic acid?
The InChIKey is VSQSFYHQRLWHQO-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-methyl-3-nitrososulfanylbutanoic acid?
2-[acetyl(methyl)amino]-3-methyl-3-nitrososulfanylbutanoic acid has a molecular weight of 234.28 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(methyl)amino]-3-methyl-3-nitrososulfanylbutanoic acid is sourced from PubChem (CID 89412822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).