2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylsulfanylbutanoic acid

C13H23NO3S3 — CID 591494

IUPAC2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)CCCCC1CCSS1)C(=O)O
InChIInChI=1S/C13H23NO3S3/c1-18-8-7-11(13(16)17)14-12(15)5-3-2-4-10-6-9-19-20-10/h10-11H,2-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyFFMXBKIVHPZABY-UHFFFAOYSA-N
MW337.53 g/mol
LogP3.02
Rot. Bonds10

About 2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylsulfanylbutanoic acid

2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 591494) has the molecular formula C13H23NO3S3 and a molecular weight of 337.53 g/mol. Its IUPAC name is 2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylsulfanylbutanoic acid
PubChem CID591494
Molecular FormulaC13H23NO3S3
Molecular Weight337.53 g/mol
Exact Mass337.08
IUPAC Name2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)CCCCC1CCSS1)C(=O)O
InChIInChI=1S/C13H23NO3S3/c1-18-8-7-11(13(16)17)14-12(15)5-3-2-4-10-6-9-19-20-10/h10-11H,2-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyFFMXBKIVHPZABY-UHFFFAOYSA-N
XLogP3.02
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.53
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylsulfanylbutanoic acid (CID 591494) is 2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)CCCCC1CCSS1)C(=O)O.
What is the InChIKey of 2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is FFMXBKIVHPZABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S3/c1-18-8-7-11(13(16)17)14-12(15)5-3-2-4-10-6-9-19-20-10/h10-11H,2-9H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylsulfanylbutanoic acid?
2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 337.53 g/mol, XLogP of 3.02, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 591494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).