2-(3-ethylsulfanylpropanoylamino)-3,3-dimethylbutanoic acid

C11H21NO3S — CID 115730734

IUPAC2-(3-ethylsulfanylpropanoylamino)-3,3-dimethylbutanoic acid
SMILESCCSCCC(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C11H21NO3S/c1-5-16-7-6-8(13)12-9(10(14)15)11(2,3)4/h9H,5-7H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyKXWPSYABRQJBME-UHFFFAOYSA-N
MW247.36 g/mol
LogP1.75
Rot. Bonds6

About 2-(3-ethylsulfanylpropanoylamino)-3,3-dimethylbutanoic acid

2-(3-ethylsulfanylpropanoylamino)-3,3-dimethylbutanoic acid (PubChem CID 115730734) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is 2-(3-ethylsulfanylpropanoylamino)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(3-ethylsulfanylpropanoylamino)-3,3-dimethylbutanoic acid
PubChem CID115730734
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name2-(3-ethylsulfanylpropanoylamino)-3,3-dimethylbutanoic acid
SMILESCCSCCC(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C11H21NO3S/c1-5-16-7-6-8(13)12-9(10(14)15)11(2,3)4/h9H,5-7H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyKXWPSYABRQJBME-UHFFFAOYSA-N
XLogP1.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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'}

Analyze 2-(3-ethylsulfanylpropanoylamino)-3,3-dimethylbutanoic 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-(3-ethylsulfanylpropanoylamino)propanoic acid
CID 115731119
(2R)-2-[3-(ethylamino)propanoylamino]-3,3-dimethylbutanoic acid
CID 103927366
(2R)-3,3-dimethyl-2-(pent-4-enoylamino)butanoic acid
CID 103926333
(2S)-3,3-dimethyl-2-[(2-methylsulfanylacetyl)amino]butanoic acid
CID 61144091
2-[3-(tert-butylamino)propanoylamino]-3,3-dimethylbutanoic acid
CID 61161778
3,3-dimethyl-2-[(2-prop-2-enylsulfanylacetyl)amino]butanoic acid
CID 115730737
2-[(4-ethoxy-4-oxobutanoyl)amino]-3,3-dimethylbutanoic acid
CID 43467592
3,3-dimethyl-2-[4-(methylamino)butanoylamino]butanoic acid
CID 61161007
(2R)-3,3-dimethyl-2-(3-methylsulfonylpropanoylamino)butanoic acid
CID 93054880
(2S)-2-(3-acetamidopropanoylamino)-3,3-dimethylbutanoic acid
CID 61144264
(2S)-2-(3-cyclohexylpropanoylamino)-3,3-dimethylbutanoic acid
CID 61143658
(2R)-2-(1-ethylsulfanylpropan-2-ylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 113499263

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfanylpropanoylamino)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(3-ethylsulfanylpropanoylamino)-3,3-dimethylbutanoic acid (CID 115730734) is 2-(3-ethylsulfanylpropanoylamino)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(3-ethylsulfanylpropanoylamino)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(3-ethylsulfanylpropanoylamino)-3,3-dimethylbutanoic acid is CCSCCC(=O)NC(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-(3-ethylsulfanylpropanoylamino)-3,3-dimethylbutanoic acid?
The InChIKey is KXWPSYABRQJBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-5-16-7-6-8(13)12-9(10(14)15)11(2,3)4/h9H,5-7H2,1-4H3,(H,12,13)(H,14,15).
What are the key properties of 2-(3-ethylsulfanylpropanoylamino)-3,3-dimethylbutanoic acid?
2-(3-ethylsulfanylpropanoylamino)-3,3-dimethylbutanoic acid has a molecular weight of 247.36 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfanylpropanoylamino)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 115730734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).