2-[5-(dithiolan-3-yl)pentanoyl-methylamino]acetic acid

C11H19NO3S2 — CID 18358018

IUPAC2-[5-(dithiolan-3-yl)pentanoyl-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)CCCCC1CCSS1
InChIInChI=1S/C11H19NO3S2/c1-12(8-11(14)15)10(13)5-3-2-4-9-6-7-16-17-9/h9H,2-8H2,1H3,(H,14,15)
InChIKeyDHQMYKKFXPSAOV-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.24
Rot. Bonds7

About 2-[5-(dithiolan-3-yl)pentanoyl-methylamino]acetic acid

2-[5-(dithiolan-3-yl)pentanoyl-methylamino]acetic acid (PubChem CID 18358018) has the molecular formula C11H19NO3S2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-[5-(dithiolan-3-yl)pentanoyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[5-(dithiolan-3-yl)pentanoyl-methylamino]acetic acid
PubChem CID18358018
Molecular FormulaC11H19NO3S2
Molecular Weight277.41 g/mol
Exact Mass277.08
IUPAC Name2-[5-(dithiolan-3-yl)pentanoyl-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)CCCCC1CCSS1
InChIInChI=1S/C11H19NO3S2/c1-12(8-11(14)15)10(13)5-3-2-4-9-6-7-16-17-9/h9H,2-8H2,1H3,(H,14,15)
InChIKeyDHQMYKKFXPSAOV-UHFFFAOYSA-N
XLogP2.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.24
H-Bond Donors ≤ 51
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 2-[5-(dithiolan-3-yl)pentanoyl-methylamino]acetic acid?
The IUPAC name of 2-[5-(dithiolan-3-yl)pentanoyl-methylamino]acetic acid (CID 18358018) is 2-[5-(dithiolan-3-yl)pentanoyl-methylamino]acetic acid.
What is the SMILES notation for 2-[5-(dithiolan-3-yl)pentanoyl-methylamino]acetic acid?
The canonical SMILES for 2-[5-(dithiolan-3-yl)pentanoyl-methylamino]acetic acid is CN(CC(=O)O)C(=O)CCCCC1CCSS1.
What is the InChIKey of 2-[5-(dithiolan-3-yl)pentanoyl-methylamino]acetic acid?
The InChIKey is DHQMYKKFXPSAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S2/c1-12(8-11(14)15)10(13)5-3-2-4-9-6-7-16-17-9/h9H,2-8H2,1H3,(H,14,15).
What are the key properties of 2-[5-(dithiolan-3-yl)pentanoyl-methylamino]acetic acid?
2-[5-(dithiolan-3-yl)pentanoyl-methylamino]acetic acid has a molecular weight of 277.41 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(dithiolan-3-yl)pentanoyl-methylamino]acetic acid is sourced from PubChem (CID 18358018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).