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

C10H19NO6S2 — CID 43619234

IUPAC2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NS(=O)(=O)C1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C10H19NO6S2/c1-3-5-10(2,9(12)13)11-19(16,17)8-4-6-18(14,15)7-8/h8,11H,3-7H2,1-2H3,(H,12,13)
InChIKeyOOMNUTYDUVINEG-UHFFFAOYSA-N
MW313.40 g/mol
LogP-0.26
Rot. Bonds6

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

2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-2-methylpentanoic acid (PubChem CID 43619234) has the molecular formula C10H19NO6S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-2-methylpentanoic acid
PubChem CID43619234
Molecular FormulaC10H19NO6S2
Molecular Weight313.40 g/mol
Exact Mass313.07
IUPAC Name2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NS(=O)(=O)C1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C10H19NO6S2/c1-3-5-10(2,9(12)13)11-19(16,17)8-4-6-18(14,15)7-8/h8,11H,3-7H2,1-2H3,(H,12,13)
InChIKeyOOMNUTYDUVINEG-UHFFFAOYSA-N
XLogP-0.26
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-2-methylpentanoic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-2-methylpentanoic acid (CID 43619234) is 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-2-methylpentanoic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-2-methylpentanoic acid is CCCC(C)(NS(=O)(=O)C1CCS(=O)(=O)C1)C(=O)O.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-2-methylpentanoic acid?
The InChIKey is OOMNUTYDUVINEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO6S2/c1-3-5-10(2,9(12)13)11-19(16,17)8-4-6-18(14,15)7-8/h8,11H,3-7H2,1-2H3,(H,12,13).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-2-methylpentanoic acid?
2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-2-methylpentanoic acid has a molecular weight of 313.40 g/mol, XLogP of -0.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-2-methylpentanoic acid is sourced from PubChem (CID 43619234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).