ethane;4-(2-methoxyethylsulfinamoylcarbamoyloxy)-3-methylbutanoic acid

C11H24N2O6S — CID 163384600

IUPACethane;4-(2-methoxyethylsulfinamoylcarbamoyloxy)-3-methylbutanoic acid
SMILESCC.COCCNS(=O)NC(=O)OCC(C)CC(=O)O
InChIInChI=1S/C9H18N2O6S.C2H6/c1-7(5-8(12)13)6-17-9(14)11-18(15)10-3-4-16-2;1-2/h7,10H,3-6H2,1-2H3,(H,11,14)(H,12,13);1-2H3
InChIKeyZRHKAFPDEHUZIQ-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.66
Rot. Bonds9

About ethane;4-(2-methoxyethylsulfinamoylcarbamoyloxy)-3-methylbutanoic acid

ethane;4-(2-methoxyethylsulfinamoylcarbamoyloxy)-3-methylbutanoic acid (PubChem CID 163384600) has the molecular formula C11H24N2O6S and a molecular weight of 312.39 g/mol. Its IUPAC name is ethane;4-(2-methoxyethylsulfinamoylcarbamoyloxy)-3-methylbutanoic acid.

Molecular Properties

Compound Nameethane;4-(2-methoxyethylsulfinamoylcarbamoyloxy)-3-methylbutanoic acid
PubChem CID163384600
Molecular FormulaC11H24N2O6S
Molecular Weight312.39 g/mol
Exact Mass312.14
IUPAC Nameethane;4-(2-methoxyethylsulfinamoylcarbamoyloxy)-3-methylbutanoic acid
SMILESCC.COCCNS(=O)NC(=O)OCC(C)CC(=O)O
InChIInChI=1S/C9H18N2O6S.C2H6/c1-7(5-8(12)13)6-17-9(14)11-18(15)10-3-4-16-2;1-2/h7,10H,3-6H2,1-2H3,(H,11,14)(H,12,13);1-2H3
InChIKeyZRHKAFPDEHUZIQ-UHFFFAOYSA-N
XLogP0.66
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 ethane;4-(2-methoxyethylsulfinamoylcarbamoyloxy)-3-methylbutanoic acid?
The IUPAC name of ethane;4-(2-methoxyethylsulfinamoylcarbamoyloxy)-3-methylbutanoic acid (CID 163384600) is ethane;4-(2-methoxyethylsulfinamoylcarbamoyloxy)-3-methylbutanoic acid.
What is the SMILES notation for ethane;4-(2-methoxyethylsulfinamoylcarbamoyloxy)-3-methylbutanoic acid?
The canonical SMILES for ethane;4-(2-methoxyethylsulfinamoylcarbamoyloxy)-3-methylbutanoic acid is CC.COCCNS(=O)NC(=O)OCC(C)CC(=O)O.
What is the InChIKey of ethane;4-(2-methoxyethylsulfinamoylcarbamoyloxy)-3-methylbutanoic acid?
The InChIKey is ZRHKAFPDEHUZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O6S.C2H6/c1-7(5-8(12)13)6-17-9(14)11-18(15)10-3-4-16-2;1-2/h7,10H,3-6H2,1-2H3,(H,11,14)(H,12,13);1-2H3.
What are the key properties of ethane;4-(2-methoxyethylsulfinamoylcarbamoyloxy)-3-methylbutanoic acid?
ethane;4-(2-methoxyethylsulfinamoylcarbamoyloxy)-3-methylbutanoic acid has a molecular weight of 312.39 g/mol, XLogP of 0.66, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(2-methoxyethylsulfinamoylcarbamoyloxy)-3-methylbutanoic acid is sourced from PubChem (CID 163384600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).