2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-5-methoxypentanoic acid

C10H19NO7S2 — CID 81078936

IUPAC2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-5-methoxypentanoic acid
SMILESCOCCCC(NS(=O)(=O)C1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C10H19NO7S2/c1-18-5-2-3-9(10(12)13)11-20(16,17)8-4-6-19(14,15)7-8/h8-9,11H,2-7H2,1H3,(H,12,13)
InChIKeyNOCPEOOGINGCJM-UHFFFAOYSA-N
MW329.40 g/mol
LogP-1.03
Rot. Bonds8

About 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-5-methoxypentanoic acid

2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-5-methoxypentanoic acid (PubChem CID 81078936) has the molecular formula C10H19NO7S2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-5-methoxypentanoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-5-methoxypentanoic acid
PubChem CID81078936
Molecular FormulaC10H19NO7S2
Molecular Weight329.40 g/mol
Exact Mass329.06
IUPAC Name2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-5-methoxypentanoic acid
SMILESCOCCCC(NS(=O)(=O)C1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C10H19NO7S2/c1-18-5-2-3-9(10(12)13)11-20(16,17)8-4-6-19(14,15)7-8/h8-9,11H,2-7H2,1H3,(H,12,13)
InChIKeyNOCPEOOGINGCJM-UHFFFAOYSA-N
XLogP-1.03
TPSA126.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-5-methoxypentanoic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-5-methoxypentanoic acid (CID 81078936) is 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-5-methoxypentanoic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-5-methoxypentanoic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-5-methoxypentanoic acid is COCCCC(NS(=O)(=O)C1CCS(=O)(=O)C1)C(=O)O.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-5-methoxypentanoic acid?
The InChIKey is NOCPEOOGINGCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO7S2/c1-18-5-2-3-9(10(12)13)11-20(16,17)8-4-6-19(14,15)7-8/h8-9,11H,2-7H2,1H3,(H,12,13).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-5-methoxypentanoic acid?
2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-5-methoxypentanoic acid has a molecular weight of 329.40 g/mol, XLogP of -1.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-5-methoxypentanoic acid is sourced from PubChem (CID 81078936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).