3-(2-acetamidoethyldisulfanyl)-2-methylbutanoic acid

C9H17NO3S2 — CID 154512389

IUPAC3-(2-acetamidoethyldisulfanyl)-2-methylbutanoic acid
SMILESCC(=O)NCCSSC(C)C(C)C(=O)O
InChIInChI=1S/C9H17NO3S2/c1-6(9(12)13)7(2)15-14-5-4-10-8(3)11/h6-7H,4-5H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyRABVDLKFRIZXHD-UHFFFAOYSA-N
MW251.37 g/mol
LogP1.61
Rot. Bonds7

About 3-(2-acetamidoethyldisulfanyl)-2-methylbutanoic acid

3-(2-acetamidoethyldisulfanyl)-2-methylbutanoic acid (PubChem CID 154512389) has the molecular formula C9H17NO3S2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 3-(2-acetamidoethyldisulfanyl)-2-methylbutanoic acid.

Molecular Properties

Compound Name3-(2-acetamidoethyldisulfanyl)-2-methylbutanoic acid
PubChem CID154512389
Molecular FormulaC9H17NO3S2
Molecular Weight251.37 g/mol
Exact Mass251.06
IUPAC Name3-(2-acetamidoethyldisulfanyl)-2-methylbutanoic acid
SMILESCC(=O)NCCSSC(C)C(C)C(=O)O
InChIInChI=1S/C9H17NO3S2/c1-6(9(12)13)7(2)15-14-5-4-10-8(3)11/h6-7H,4-5H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyRABVDLKFRIZXHD-UHFFFAOYSA-N
XLogP1.61
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-acetamidoethyldisulfanyl)-2-methylbutanoic acid?
The IUPAC name of 3-(2-acetamidoethyldisulfanyl)-2-methylbutanoic acid (CID 154512389) is 3-(2-acetamidoethyldisulfanyl)-2-methylbutanoic acid.
What is the SMILES notation for 3-(2-acetamidoethyldisulfanyl)-2-methylbutanoic acid?
The canonical SMILES for 3-(2-acetamidoethyldisulfanyl)-2-methylbutanoic acid is CC(=O)NCCSSC(C)C(C)C(=O)O.
What is the InChIKey of 3-(2-acetamidoethyldisulfanyl)-2-methylbutanoic acid?
The InChIKey is RABVDLKFRIZXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S2/c1-6(9(12)13)7(2)15-14-5-4-10-8(3)11/h6-7H,4-5H2,1-3H3,(H,10,11)(H,12,13).
What are the key properties of 3-(2-acetamidoethyldisulfanyl)-2-methylbutanoic acid?
3-(2-acetamidoethyldisulfanyl)-2-methylbutanoic acid has a molecular weight of 251.37 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetamidoethyldisulfanyl)-2-methylbutanoic acid is sourced from PubChem (CID 154512389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).