2-amino-N-(5,5-dimethylhexyl)-4-methylsulfonylbutanamide;hydrochloride

C13H29ClN2O3S — CID 119957267

IUPAC2-amino-N-(5,5-dimethylhexyl)-4-methylsulfonylbutanamide;hydrochloride
SMILESCC(C)(C)CCCCNC(=O)C(N)CCS(C)(=O)=O.Cl
InChIInChI=1S/C13H28N2O3S.ClH/c1-13(2,3)8-5-6-9-15-12(16)11(14)7-10-19(4,17)18;/h11H,5-10,14H2,1-4H3,(H,15,16);1H
InChIKeyOZOMNZCZOLVJRU-UHFFFAOYSA-N
MW328.91 g/mol
LogP1.50
Rot. Bonds8

About 2-amino-N-(5,5-dimethylhexyl)-4-methylsulfonylbutanamide;hydrochloride

2-amino-N-(5,5-dimethylhexyl)-4-methylsulfonylbutanamide;hydrochloride (PubChem CID 119957267) has the molecular formula C13H29ClN2O3S and a molecular weight of 328.91 g/mol. Its IUPAC name is 2-amino-N-(5,5-dimethylhexyl)-4-methylsulfonylbutanamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-(5,5-dimethylhexyl)-4-methylsulfonylbutanamide;hydrochloride
PubChem CID119957267
Molecular FormulaC13H29ClN2O3S
Molecular Weight328.91 g/mol
Exact Mass328.16
IUPAC Name2-amino-N-(5,5-dimethylhexyl)-4-methylsulfonylbutanamide;hydrochloride
SMILESCC(C)(C)CCCCNC(=O)C(N)CCS(C)(=O)=O.Cl
InChIInChI=1S/C13H28N2O3S.ClH/c1-13(2,3)8-5-6-9-15-12(16)11(14)7-10-19(4,17)18;/h11H,5-10,14H2,1-4H3,(H,15,16);1H
InChIKeyOZOMNZCZOLVJRU-UHFFFAOYSA-N
XLogP1.50
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.91
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-butyl-4-methylsulfonylbutanamide
CID 24690618
(2R)-2-amino-N-(5,5-dimethylhexyl)heptanamide
CID 90320269
2-amino-N-(3-methylsulfinylpropyl)-4-methylsulfonylbutanamide
CID 115751066
2-amino-N-ethyl-4-methylsulfonylbutanamide
CID 24697380
3-[(2-amino-4-methylsulfonylbutanoyl)amino]-2,2-dimethylpropanoic acid
CID 113307979
methyl 2-[(2-amino-4-methylsulfonylbutanoyl)amino]acetate
CID 60914301
3-amino-N-(5,5-dimethylhexyl)-2-methylbutanamide
CID 120500484
2-amino-N-[2-[di(propan-2-yl)amino]ethyl]-4-methylsulfonylbutanamide
CID 43098583
(2R)-2-amino-3,3-dimethyl-N-(3-methylsulfonylpropyl)butanamide
CID 103929425
2-amino-N-(2-methylpentan-2-yl)-4-methylsulfonylbutanamide
CID 115751030
2-amino-N-(3,3-dimethylbutyl)pentanamide
CID 112687728
2-amino-N-(3,3-dimethylbutan-2-yl)-4-methylsulfonylbutanamide
CID 113288250

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(5,5-dimethylhexyl)-4-methylsulfonylbutanamide;hydrochloride?
The IUPAC name of 2-amino-N-(5,5-dimethylhexyl)-4-methylsulfonylbutanamide;hydrochloride (CID 119957267) is 2-amino-N-(5,5-dimethylhexyl)-4-methylsulfonylbutanamide;hydrochloride.
What is the SMILES notation for 2-amino-N-(5,5-dimethylhexyl)-4-methylsulfonylbutanamide;hydrochloride?
The canonical SMILES for 2-amino-N-(5,5-dimethylhexyl)-4-methylsulfonylbutanamide;hydrochloride is CC(C)(C)CCCCNC(=O)C(N)CCS(C)(=O)=O.Cl.
What is the InChIKey of 2-amino-N-(5,5-dimethylhexyl)-4-methylsulfonylbutanamide;hydrochloride?
The InChIKey is OZOMNZCZOLVJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O3S.ClH/c1-13(2,3)8-5-6-9-15-12(16)11(14)7-10-19(4,17)18;/h11H,5-10,14H2,1-4H3,(H,15,16);1H.
What are the key properties of 2-amino-N-(5,5-dimethylhexyl)-4-methylsulfonylbutanamide;hydrochloride?
2-amino-N-(5,5-dimethylhexyl)-4-methylsulfonylbutanamide;hydrochloride has a molecular weight of 328.91 g/mol, XLogP of 1.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(5,5-dimethylhexyl)-4-methylsulfonylbutanamide;hydrochloride is sourced from PubChem (CID 119957267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).