3,3-dimethyl-2-(1-methylsulfanylpropan-2-ylcarbamoyl)butanoic acid

C11H21NO3S — CID 116537490

IUPAC3,3-dimethyl-2-(1-methylsulfanylpropan-2-ylcarbamoyl)butanoic acid
SMILESCSCC(C)NC(=O)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C11H21NO3S/c1-7(6-16-5)12-9(13)8(10(14)15)11(2,3)4/h7-8H,6H2,1-5H3,(H,12,13)(H,14,15)
InChIKeyVVEHMAADLKQPBY-UHFFFAOYSA-N
MW247.36 g/mol
LogP1.60
Rot. Bonds5

About 3,3-dimethyl-2-(1-methylsulfanylpropan-2-ylcarbamoyl)butanoic acid

3,3-dimethyl-2-(1-methylsulfanylpropan-2-ylcarbamoyl)butanoic acid (PubChem CID 116537490) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is 3,3-dimethyl-2-(1-methylsulfanylpropan-2-ylcarbamoyl)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-(1-methylsulfanylpropan-2-ylcarbamoyl)butanoic acid
PubChem CID116537490
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name3,3-dimethyl-2-(1-methylsulfanylpropan-2-ylcarbamoyl)butanoic acid
SMILESCSCC(C)NC(=O)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C11H21NO3S/c1-7(6-16-5)12-9(13)8(10(14)15)11(2,3)4/h7-8H,6H2,1-5H3,(H,12,13)(H,14,15)
InChIKeyVVEHMAADLKQPBY-UHFFFAOYSA-N
XLogP1.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3,3-dimethyl-2-(1-methylsulfanylpropan-2-ylcarbamoyl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-N-(1-methylsulfanylpropan-2-yl)propanamide
CID 115734652
3,3-dimethyl-2-(3-methylsulfanylbutylcarbamoyl)butanoic acid
CID 116537516
1-tert-butyl-3-(1-methylsulfanylpropan-2-yl)urea
CID 115693458
3,3-dimethyl-2-(octan-4-ylcarbamoyl)butanoic acid
CID 106021463
3,3-dimethyl-2-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoyl]butanoic acid
CID 116537453
2-amino-4-methyl-N-(1-methylsulfanylpropan-2-yl)pentanamide
CID 115740467
1-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]-3-[(2S)-1-methylsulfanylpropan-2-yl]urea
CID 97326673
3,3-dimethyl-2-[1-(2H-tetrazol-5-yl)ethylcarbamoyl]butanoic acid
CID 116537012
4-amino-4-methyl-N-(1-methylsulfanylpropan-2-yl)pentanamide
CID 115740492
1-(1-hydroxypropan-2-yl)-3-(1-methylsulfanylpropan-2-yl)urea
CID 111435312
3-(2,3,3-trimethylbutanoylamino)butanoic acid
CID 119347954
(2S)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid
CID 103791005

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(1-methylsulfanylpropan-2-ylcarbamoyl)butanoic acid?
The IUPAC name of 3,3-dimethyl-2-(1-methylsulfanylpropan-2-ylcarbamoyl)butanoic acid (CID 116537490) is 3,3-dimethyl-2-(1-methylsulfanylpropan-2-ylcarbamoyl)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-(1-methylsulfanylpropan-2-ylcarbamoyl)butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-(1-methylsulfanylpropan-2-ylcarbamoyl)butanoic acid is CSCC(C)NC(=O)C(C(=O)O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-2-(1-methylsulfanylpropan-2-ylcarbamoyl)butanoic acid?
The InChIKey is VVEHMAADLKQPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-7(6-16-5)12-9(13)8(10(14)15)11(2,3)4/h7-8H,6H2,1-5H3,(H,12,13)(H,14,15).
What are the key properties of 3,3-dimethyl-2-(1-methylsulfanylpropan-2-ylcarbamoyl)butanoic acid?
3,3-dimethyl-2-(1-methylsulfanylpropan-2-ylcarbamoyl)butanoic acid has a molecular weight of 247.36 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(1-methylsulfanylpropan-2-ylcarbamoyl)butanoic acid is sourced from PubChem (CID 116537490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).