2,3-dimethyl-2-(4-methylsulfanylbutanoylamino)butanoic acid

C11H21NO3S — CID 115910237

IUPAC2,3-dimethyl-2-(4-methylsulfanylbutanoylamino)butanoic acid
SMILESCSCCCC(=O)NC(C)(C(=O)O)C(C)C
InChIInChI=1S/C11H21NO3S/c1-8(2)11(3,10(14)15)12-9(13)6-5-7-16-4/h8H,5-7H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyCYCIXOABTKWFSA-UHFFFAOYSA-N
MW247.36 g/mol
LogP1.75
Rot. Bonds7

About 2,3-dimethyl-2-(4-methylsulfanylbutanoylamino)butanoic acid

2,3-dimethyl-2-(4-methylsulfanylbutanoylamino)butanoic acid (PubChem CID 115910237) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is 2,3-dimethyl-2-(4-methylsulfanylbutanoylamino)butanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-2-(4-methylsulfanylbutanoylamino)butanoic acid
PubChem CID115910237
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name2,3-dimethyl-2-(4-methylsulfanylbutanoylamino)butanoic acid
SMILESCSCCCC(=O)NC(C)(C(=O)O)C(C)C
InChIInChI=1S/C11H21NO3S/c1-8(2)11(3,10(14)15)12-9(13)6-5-7-16-4/h8H,5-7H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyCYCIXOABTKWFSA-UHFFFAOYSA-N
XLogP1.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.75
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

N-(1-amino-2,3-dimethylbutan-2-yl)-4-methylsulfanylbutanamide
CID 119609041
2,3-dimethyl-2-(pent-4-enoylamino)butanoic acid
CID 115910220
2,3-dimethyl-2-(3-methylbutanoylamino)butanoic acid
CID 115910241
N-(1-amino-2,4-dimethylpentan-2-yl)-4-methylsulfanylbutanamide;hydrochloride
CID 119600356
4-methylsulfanyl-N-(propan-2-ylideneamino)butanamide
CID 123474308
2-methyl-2-(3-methylsulfanylpropylcarbamoylamino)butanoic acid
CID 79801622
tert-butyl 2-(3-methylsulfanylpropylamino)propanoate
CID 64687943
2-formamido-2,3-dimethylbutanoic acid
CID 63688185
1-(2-hydroxy-2,3-dimethylbutyl)-3-(3-methylsulfanylpropyl)urea
CID 111435214
2-(hexa-2,4-dienoylamino)-2,3-dimethylbutanoic acid
CID 103925867
N,N'-ditert-butylhexanediamide
CID 3593481
5-methylsulfanyl-N-phenylpentanamide
CID 57105237

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-2-(4-methylsulfanylbutanoylamino)butanoic acid?
The IUPAC name of 2,3-dimethyl-2-(4-methylsulfanylbutanoylamino)butanoic acid (CID 115910237) is 2,3-dimethyl-2-(4-methylsulfanylbutanoylamino)butanoic acid.
What is the SMILES notation for 2,3-dimethyl-2-(4-methylsulfanylbutanoylamino)butanoic acid?
The canonical SMILES for 2,3-dimethyl-2-(4-methylsulfanylbutanoylamino)butanoic acid is CSCCCC(=O)NC(C)(C(=O)O)C(C)C.
What is the InChIKey of 2,3-dimethyl-2-(4-methylsulfanylbutanoylamino)butanoic acid?
The InChIKey is CYCIXOABTKWFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-8(2)11(3,10(14)15)12-9(13)6-5-7-16-4/h8H,5-7H2,1-4H3,(H,12,13)(H,14,15).
What are the key properties of 2,3-dimethyl-2-(4-methylsulfanylbutanoylamino)butanoic acid?
2,3-dimethyl-2-(4-methylsulfanylbutanoylamino)butanoic acid has a molecular weight of 247.36 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-2-(4-methylsulfanylbutanoylamino)butanoic acid is sourced from PubChem (CID 115910237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).