2-[2-[2-(3-amino-2-methyl-3-oxopropyl)sulfinylethoxy]ethylsulfinyl]butanamide

C12H24N2O5S2 — CID 88872116

IUPAC2-[2-[2-(3-amino-2-methyl-3-oxopropyl)sulfinylethoxy]ethylsulfinyl]butanamide
SMILESCCC(C(N)=O)S(=O)CCOCCS(=O)CC(C)C(N)=O
InChIInChI=1S/C12H24N2O5S2/c1-3-10(12(14)16)21(18)7-5-19-4-6-20(17)8-9(2)11(13)15/h9-10H,3-8H2,1-2H3,(H2,13,15)(H2,14,16)
InChIKeyLRLXAJGNXUAUTO-UHFFFAOYSA-N
MW340.47 g/mol
LogP-1.11
Rot. Bonds12

About 2-[2-[2-(3-amino-2-methyl-3-oxopropyl)sulfinylethoxy]ethylsulfinyl]butanamide

2-[2-[2-(3-amino-2-methyl-3-oxopropyl)sulfinylethoxy]ethylsulfinyl]butanamide (PubChem CID 88872116) has the molecular formula C12H24N2O5S2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 2-[2-[2-(3-amino-2-methyl-3-oxopropyl)sulfinylethoxy]ethylsulfinyl]butanamide.

Molecular Properties

Compound Name2-[2-[2-(3-amino-2-methyl-3-oxopropyl)sulfinylethoxy]ethylsulfinyl]butanamide
PubChem CID88872116
Molecular FormulaC12H24N2O5S2
Molecular Weight340.47 g/mol
Exact Mass340.11
IUPAC Name2-[2-[2-(3-amino-2-methyl-3-oxopropyl)sulfinylethoxy]ethylsulfinyl]butanamide
SMILESCCC(C(N)=O)S(=O)CCOCCS(=O)CC(C)C(N)=O
InChIInChI=1S/C12H24N2O5S2/c1-3-10(12(14)16)21(18)7-5-19-4-6-20(17)8-9(2)11(13)15/h9-10H,3-8H2,1-2H3,(H2,13,15)(H2,14,16)
InChIKeyLRLXAJGNXUAUTO-UHFFFAOYSA-N
XLogP-1.11
TPSA129.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 5-1.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfinyl]-2-methylpropanoic acid
CID 104565641
1-[2-(3-methylbutoxy)ethylsulfinyl]butan-2-amine
CID 81189513
3-amino-2-methyl-3-oxopropane-1-sulfinic acid
CID 174845655
(2R)-2-acetamido-3-(2-butoxyethylsulfinyl)propanoic acid
CID 114000133
(2R)-2-acetamido-3-(2-ethoxyethylsulfinyl)propanoic acid
CID 107775540
2-[2-(trifluoromethoxy)ethylsulfinyl]butanoic acid
CID 105355643
1-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]butan-2-amine
CID 81188472
ethyl 2-(3-methylbutylsulfinyl)butanoate
CID 107753433
methane;2-methylbutanamide
CID 158835184
methyl 3-heptylsulfinyl-2-methylpropanoate
CID 66112900
2-[2-(2-methoxyethoxy)ethylsulfinyl]propan-1-amine
CID 81187492
1-[3-(2-methoxyethoxy)propylsulfinyl]butan-2-amine
CID 103416100

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-amino-2-methyl-3-oxopropyl)sulfinylethoxy]ethylsulfinyl]butanamide?
The IUPAC name of 2-[2-[2-(3-amino-2-methyl-3-oxopropyl)sulfinylethoxy]ethylsulfinyl]butanamide (CID 88872116) is 2-[2-[2-(3-amino-2-methyl-3-oxopropyl)sulfinylethoxy]ethylsulfinyl]butanamide.
What is the SMILES notation for 2-[2-[2-(3-amino-2-methyl-3-oxopropyl)sulfinylethoxy]ethylsulfinyl]butanamide?
The canonical SMILES for 2-[2-[2-(3-amino-2-methyl-3-oxopropyl)sulfinylethoxy]ethylsulfinyl]butanamide is CCC(C(N)=O)S(=O)CCOCCS(=O)CC(C)C(N)=O.
What is the InChIKey of 2-[2-[2-(3-amino-2-methyl-3-oxopropyl)sulfinylethoxy]ethylsulfinyl]butanamide?
The InChIKey is LRLXAJGNXUAUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O5S2/c1-3-10(12(14)16)21(18)7-5-19-4-6-20(17)8-9(2)11(13)15/h9-10H,3-8H2,1-2H3,(H2,13,15)(H2,14,16).
What are the key properties of 2-[2-[2-(3-amino-2-methyl-3-oxopropyl)sulfinylethoxy]ethylsulfinyl]butanamide?
2-[2-[2-(3-amino-2-methyl-3-oxopropyl)sulfinylethoxy]ethylsulfinyl]butanamide has a molecular weight of 340.47 g/mol, XLogP of -1.11, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3-amino-2-methyl-3-oxopropyl)sulfinylethoxy]ethylsulfinyl]butanamide is sourced from PubChem (CID 88872116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).