2-amino-N-(3-methylsulfinylpropyl)-4-methylsulfonylbutanamide

C9H20N2O4S2 — CID 115751066

IUPAC2-amino-N-(3-methylsulfinylpropyl)-4-methylsulfonylbutanamide
SMILESCS(=O)CCCNC(=O)C(N)CCS(C)(=O)=O
InChIInChI=1S/C9H20N2O4S2/c1-16(13)6-3-5-11-9(12)8(10)4-7-17(2,14)15/h8H,3-7,10H2,1-2H3,(H,11,12)
InChIKeyCFOTVUWUOPJXOL-UHFFFAOYSA-N
MW284.40 g/mol
LogP-1.37
Rot. Bonds8

About 2-amino-N-(3-methylsulfinylpropyl)-4-methylsulfonylbutanamide

2-amino-N-(3-methylsulfinylpropyl)-4-methylsulfonylbutanamide (PubChem CID 115751066) has the molecular formula C9H20N2O4S2 and a molecular weight of 284.40 g/mol. Its IUPAC name is 2-amino-N-(3-methylsulfinylpropyl)-4-methylsulfonylbutanamide.

Molecular Properties

Compound Name2-amino-N-(3-methylsulfinylpropyl)-4-methylsulfonylbutanamide
PubChem CID115751066
Molecular FormulaC9H20N2O4S2
Molecular Weight284.40 g/mol
Exact Mass284.09
IUPAC Name2-amino-N-(3-methylsulfinylpropyl)-4-methylsulfonylbutanamide
SMILESCS(=O)CCCNC(=O)C(N)CCS(C)(=O)=O
InChIInChI=1S/C9H20N2O4S2/c1-16(13)6-3-5-11-9(12)8(10)4-7-17(2,14)15/h8H,3-7,10H2,1-2H3,(H,11,12)
InChIKeyCFOTVUWUOPJXOL-UHFFFAOYSA-N
XLogP-1.37
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 5-1.37
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

2-amino-N-butyl-4-methylsulfonylbutanamide
CID 24690618
2-amino-N-ethyl-4-methylsulfonylbutanamide
CID 24697380
2-amino-N-(5,5-dimethylhexyl)-4-methylsulfonylbutanamide;hydrochloride
CID 119957267
2-amino-N-[2-[di(propan-2-yl)amino]ethyl]-4-methylsulfonylbutanamide
CID 43098583
2-amino-4-methylsulfonyl-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 43516867
(2R)-2-amino-N-(3-methylsulfinylpropyl)-3-phenylpropanamide
CID 103796473
methyl 2-[(2-amino-4-methylsulfonylbutanoyl)amino]acetate
CID 60914301
2-amino-N-[3-(4-methylphenoxy)propyl]-4-methylsulfonylbutanamide
CID 119957064
2-amino-N-(2,3-dihydroxypropyl)-4-methylsulfonylbutanamide
CID 66168706
2-amino-3-methyl-N-(3-methylsulfinylpropyl)pentanamide
CID 115739288
2-amino-4-methylsulfonyl-N-(3-phenylbutyl)butanamide
CID 62987343
2-amino-N-(1-amino-1-oxopropan-2-yl)-4-methylsulfonylbutanamide
CID 43545601

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(3-methylsulfinylpropyl)-4-methylsulfonylbutanamide?
The IUPAC name of 2-amino-N-(3-methylsulfinylpropyl)-4-methylsulfonylbutanamide (CID 115751066) is 2-amino-N-(3-methylsulfinylpropyl)-4-methylsulfonylbutanamide.
What is the SMILES notation for 2-amino-N-(3-methylsulfinylpropyl)-4-methylsulfonylbutanamide?
The canonical SMILES for 2-amino-N-(3-methylsulfinylpropyl)-4-methylsulfonylbutanamide is CS(=O)CCCNC(=O)C(N)CCS(C)(=O)=O.
What is the InChIKey of 2-amino-N-(3-methylsulfinylpropyl)-4-methylsulfonylbutanamide?
The InChIKey is CFOTVUWUOPJXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O4S2/c1-16(13)6-3-5-11-9(12)8(10)4-7-17(2,14)15/h8H,3-7,10H2,1-2H3,(H,11,12).
What are the key properties of 2-amino-N-(3-methylsulfinylpropyl)-4-methylsulfonylbutanamide?
2-amino-N-(3-methylsulfinylpropyl)-4-methylsulfonylbutanamide has a molecular weight of 284.40 g/mol, XLogP of -1.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(3-methylsulfinylpropyl)-4-methylsulfonylbutanamide is sourced from PubChem (CID 115751066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).