4-[2-(2-methylpropanoylamino)ethyldisulfanyl]butanoic acid

C10H19NO3S2 — CID 154680296

IUPAC4-[2-(2-methylpropanoylamino)ethyldisulfanyl]butanoic acid
SMILESCC(C)C(=O)NCCSSCCCC(=O)O
InChIInChI=1S/C10H19NO3S2/c1-8(2)10(14)11-5-7-16-15-6-3-4-9(12)13/h8H,3-7H2,1-2H3,(H,11,14)(H,12,13)
InChIKeyJZDHOTXIKMGTEF-UHFFFAOYSA-N
MW265.40 g/mol
LogP2.00
Rot. Bonds9

About 4-[2-(2-methylpropanoylamino)ethyldisulfanyl]butanoic acid

4-[2-(2-methylpropanoylamino)ethyldisulfanyl]butanoic acid (PubChem CID 154680296) has the molecular formula C10H19NO3S2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 4-[2-(2-methylpropanoylamino)ethyldisulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[2-(2-methylpropanoylamino)ethyldisulfanyl]butanoic acid
PubChem CID154680296
Molecular FormulaC10H19NO3S2
Molecular Weight265.40 g/mol
Exact Mass265.08
IUPAC Name4-[2-(2-methylpropanoylamino)ethyldisulfanyl]butanoic acid
SMILESCC(C)C(=O)NCCSSCCCC(=O)O
InChIInChI=1S/C10H19NO3S2/c1-8(2)10(14)11-5-7-16-15-6-3-4-9(12)13/h8H,3-7H2,1-2H3,(H,11,14)(H,12,13)
InChIKeyJZDHOTXIKMGTEF-UHFFFAOYSA-N
XLogP2.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 52.00
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 4-[2-(2-methylpropanoylamino)ethyldisulfanyl]butanoic acid?
The IUPAC name of 4-[2-(2-methylpropanoylamino)ethyldisulfanyl]butanoic acid (CID 154680296) is 4-[2-(2-methylpropanoylamino)ethyldisulfanyl]butanoic acid.
What is the SMILES notation for 4-[2-(2-methylpropanoylamino)ethyldisulfanyl]butanoic acid?
The canonical SMILES for 4-[2-(2-methylpropanoylamino)ethyldisulfanyl]butanoic acid is CC(C)C(=O)NCCSSCCCC(=O)O.
What is the InChIKey of 4-[2-(2-methylpropanoylamino)ethyldisulfanyl]butanoic acid?
The InChIKey is JZDHOTXIKMGTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S2/c1-8(2)10(14)11-5-7-16-15-6-3-4-9(12)13/h8H,3-7H2,1-2H3,(H,11,14)(H,12,13).
What are the key properties of 4-[2-(2-methylpropanoylamino)ethyldisulfanyl]butanoic acid?
4-[2-(2-methylpropanoylamino)ethyldisulfanyl]butanoic acid has a molecular weight of 265.40 g/mol, XLogP of 2.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylpropanoylamino)ethyldisulfanyl]butanoic acid is sourced from PubChem (CID 154680296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).