3-amino-5,5-dimethyl-N-(3-methylsulfinylpropyl)hexanamide

C12H26N2O2S — CID 113497132

IUPAC3-amino-5,5-dimethyl-N-(3-methylsulfinylpropyl)hexanamide
SMILESCS(=O)CCCNC(=O)CC(N)CC(C)(C)C
InChIInChI=1S/C12H26N2O2S/c1-12(2,3)9-10(13)8-11(15)14-6-5-7-17(4)16/h10H,5-9,13H2,1-4H3,(H,14,15)
InChIKeyWTWQOBSTSGNYDI-UHFFFAOYSA-N
MW262.42 g/mol
LogP1.02
Rot. Bonds7

About 3-amino-5,5-dimethyl-N-(3-methylsulfinylpropyl)hexanamide

3-amino-5,5-dimethyl-N-(3-methylsulfinylpropyl)hexanamide (PubChem CID 113497132) has the molecular formula C12H26N2O2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 3-amino-5,5-dimethyl-N-(3-methylsulfinylpropyl)hexanamide.

Molecular Properties

Compound Name3-amino-5,5-dimethyl-N-(3-methylsulfinylpropyl)hexanamide
PubChem CID113497132
Molecular FormulaC12H26N2O2S
Molecular Weight262.42 g/mol
Exact Mass262.17
IUPAC Name3-amino-5,5-dimethyl-N-(3-methylsulfinylpropyl)hexanamide
SMILESCS(=O)CCCNC(=O)CC(N)CC(C)(C)C
InChIInChI=1S/C12H26N2O2S/c1-12(2,3)9-10(13)8-11(15)14-6-5-7-17(4)16/h10H,5-9,13H2,1-4H3,(H,14,15)
InChIKeyWTWQOBSTSGNYDI-UHFFFAOYSA-N
XLogP1.02
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(4-amino-4-oxobutyl)-5,5-dimethylhexanamide
CID 113496988
(2S)-3-[(3-amino-5,5-dimethylhexanoyl)amino]-2-hydroxypropanoic acid
CID 107835905
3-amino-N-[2-(cyclopenten-1-yl)ethyl]-5,5-dimethylhexanamide
CID 106175130
3-amino-5,5-dimethyl-N-[2-(1-methylpiperidin-4-yl)ethyl]hexanamide
CID 114515744
4-[(3-amino-5,5-dimethylhexanoyl)amino]-3-methylbutanoic acid
CID 113497097
N-(3-aminobutyl)-3,5,5-trimethylhexanamide
CID 63253495
2-amino-N-(3-methylsulfinylpropyl)-4-methylsulfonylbutanamide
CID 115751066
3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-5,5-dimethylhexanamide
CID 106048077
3-amino-5,5-dimethyl-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]hexanamide
CID 114183576
tert-butyl N-(4-methylsulfinylbutyl)carbamate
CID 176958656
(2R)-2-amino-N-(3-methylsulfinylpropyl)-3-phenylpropanamide
CID 103796473
2-amino-3-methyl-N-(3-methylsulfinylpropyl)pentanamide
CID 115739288

Frequently Asked Questions

What is the IUPAC name of 3-amino-5,5-dimethyl-N-(3-methylsulfinylpropyl)hexanamide?
The IUPAC name of 3-amino-5,5-dimethyl-N-(3-methylsulfinylpropyl)hexanamide (CID 113497132) is 3-amino-5,5-dimethyl-N-(3-methylsulfinylpropyl)hexanamide.
What is the SMILES notation for 3-amino-5,5-dimethyl-N-(3-methylsulfinylpropyl)hexanamide?
The canonical SMILES for 3-amino-5,5-dimethyl-N-(3-methylsulfinylpropyl)hexanamide is CS(=O)CCCNC(=O)CC(N)CC(C)(C)C.
What is the InChIKey of 3-amino-5,5-dimethyl-N-(3-methylsulfinylpropyl)hexanamide?
The InChIKey is WTWQOBSTSGNYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O2S/c1-12(2,3)9-10(13)8-11(15)14-6-5-7-17(4)16/h10H,5-9,13H2,1-4H3,(H,14,15).
What are the key properties of 3-amino-5,5-dimethyl-N-(3-methylsulfinylpropyl)hexanamide?
3-amino-5,5-dimethyl-N-(3-methylsulfinylpropyl)hexanamide has a molecular weight of 262.42 g/mol, XLogP of 1.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5,5-dimethyl-N-(3-methylsulfinylpropyl)hexanamide is sourced from PubChem (CID 113497132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).