5-[2-(3-methylbutyldisulfanyl)ethylamino]-5-oxopentanoic acid

C12H23NO3S2 — CID 126687587

IUPAC5-[2-(3-methylbutyldisulfanyl)ethylamino]-5-oxopentanoic acid
SMILESCC(C)CCSSCCNC(=O)CCCC(=O)O
InChIInChI=1S/C12H23NO3S2/c1-10(2)6-8-17-18-9-7-13-11(14)4-3-5-12(15)16/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyPVJHLXWISKBLBY-UHFFFAOYSA-N
MW293.45 g/mol
LogP2.79
Rot. Bonds11

About 5-[2-(3-methylbutyldisulfanyl)ethylamino]-5-oxopentanoic acid

5-[2-(3-methylbutyldisulfanyl)ethylamino]-5-oxopentanoic acid (PubChem CID 126687587) has the molecular formula C12H23NO3S2 and a molecular weight of 293.45 g/mol. Its IUPAC name is 5-[2-(3-methylbutyldisulfanyl)ethylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[2-(3-methylbutyldisulfanyl)ethylamino]-5-oxopentanoic acid
PubChem CID126687587
Molecular FormulaC12H23NO3S2
Molecular Weight293.45 g/mol
Exact Mass293.11
IUPAC Name5-[2-(3-methylbutyldisulfanyl)ethylamino]-5-oxopentanoic acid
SMILESCC(C)CCSSCCNC(=O)CCCC(=O)O
InChIInChI=1S/C12H23NO3S2/c1-10(2)6-8-17-18-9-7-13-11(14)4-3-5-12(15)16/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyPVJHLXWISKBLBY-UHFFFAOYSA-N
XLogP2.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 52.79
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 5-[2-(3-methylbutyldisulfanyl)ethylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[2-(3-methylbutyldisulfanyl)ethylamino]-5-oxopentanoic acid (CID 126687587) is 5-[2-(3-methylbutyldisulfanyl)ethylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[2-(3-methylbutyldisulfanyl)ethylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[2-(3-methylbutyldisulfanyl)ethylamino]-5-oxopentanoic acid is CC(C)CCSSCCNC(=O)CCCC(=O)O.
What is the InChIKey of 5-[2-(3-methylbutyldisulfanyl)ethylamino]-5-oxopentanoic acid?
The InChIKey is PVJHLXWISKBLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S2/c1-10(2)6-8-17-18-9-7-13-11(14)4-3-5-12(15)16/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 5-[2-(3-methylbutyldisulfanyl)ethylamino]-5-oxopentanoic acid?
5-[2-(3-methylbutyldisulfanyl)ethylamino]-5-oxopentanoic acid has a molecular weight of 293.45 g/mol, XLogP of 2.79, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-methylbutyldisulfanyl)ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 126687587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).