3,3-dimethyl-2-[(2-propan-2-ylsulfanylacetyl)amino]butanoic acid

C11H21NO3S — CID 43467677

IUPAC3,3-dimethyl-2-[(2-propan-2-ylsulfanylacetyl)amino]butanoic acid
SMILESCC(C)SCC(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C11H21NO3S/c1-7(2)16-6-8(13)12-9(10(14)15)11(3,4)5/h7,9H,6H2,1-5H3,(H,12,13)(H,14,15)
InChIKeyHLOYZUFUZPSGDZ-UHFFFAOYSA-N
MW247.36 g/mol
LogP1.74
Rot. Bonds5

About 3,3-dimethyl-2-[(2-propan-2-ylsulfanylacetyl)amino]butanoic acid

3,3-dimethyl-2-[(2-propan-2-ylsulfanylacetyl)amino]butanoic acid (PubChem CID 43467677) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(2-propan-2-ylsulfanylacetyl)amino]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[(2-propan-2-ylsulfanylacetyl)amino]butanoic acid
PubChem CID43467677
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name3,3-dimethyl-2-[(2-propan-2-ylsulfanylacetyl)amino]butanoic acid
SMILESCC(C)SCC(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C11H21NO3S/c1-7(2)16-6-8(13)12-9(10(14)15)11(3,4)5/h7,9H,6H2,1-5H3,(H,12,13)(H,14,15)
InChIKeyHLOYZUFUZPSGDZ-UHFFFAOYSA-N
XLogP1.74
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 ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3,3-dimethyl-2-[(2-methylsulfanylacetyl)amino]butanoic acid
CID 61144091
(2R)-3,3-dimethyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid
CID 103927229
3,3-dimethyl-2-[(2-prop-2-enylsulfanylacetyl)amino]butanoic acid
CID 115730737
(2R)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoic acid
CID 103926507
(2S)-4-hydroxy-2-[(2-propan-2-ylsulfanylacetyl)amino]butanoic acid
CID 107821912
2-(3-methoxybutanoylamino)-3,3-dimethylbutanoic acid
CID 115909811
2-[(4-amino-3-methylbutanoyl)amino]-3,3-dimethylbutanoic acid
CID 81086648
3,3-dimethyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid
CID 43467436
(2R)-2-[(3-amino-4,4-dimethylpentanoyl)amino]-3,3-dimethylbutanoic acid
CID 113353116
2-[(2-propan-2-ylsulfanylacetyl)amino]hexanoic acid
CID 43469805
(2S)-2-[3-(ethylamino)butanoylamino]-3,3-dimethylbutanoic acid
CID 55121546
2-(3-ethylsulfanylpropanoylamino)-3,3-dimethylbutanoic acid
CID 115730734

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[(2-propan-2-ylsulfanylacetyl)amino]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[(2-propan-2-ylsulfanylacetyl)amino]butanoic acid (CID 43467677) is 3,3-dimethyl-2-[(2-propan-2-ylsulfanylacetyl)amino]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[(2-propan-2-ylsulfanylacetyl)amino]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[(2-propan-2-ylsulfanylacetyl)amino]butanoic acid is CC(C)SCC(=O)NC(C(=O)O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-2-[(2-propan-2-ylsulfanylacetyl)amino]butanoic acid?
The InChIKey is HLOYZUFUZPSGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-7(2)16-6-8(13)12-9(10(14)15)11(3,4)5/h7,9H,6H2,1-5H3,(H,12,13)(H,14,15).
What are the key properties of 3,3-dimethyl-2-[(2-propan-2-ylsulfanylacetyl)amino]butanoic acid?
3,3-dimethyl-2-[(2-propan-2-ylsulfanylacetyl)amino]butanoic acid has a molecular weight of 247.36 g/mol, XLogP of 1.74, 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-[(2-propan-2-ylsulfanylacetyl)amino]butanoic acid is sourced from PubChem (CID 43467677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).