3-(3-amino-2,2-dimethylpropyl)sulfanyl-3-methylpentanoic acid

C11H23NO2S — CID 123934080

IUPAC3-(3-amino-2,2-dimethylpropyl)sulfanyl-3-methylpentanoic acid
SMILESCCC(C)(CC(=O)O)SCC(C)(C)CN
InChIInChI=1S/C11H23NO2S/c1-5-11(4,6-9(13)14)15-8-10(2,3)7-12/h5-8,12H2,1-4H3,(H,13,14)
InChIKeyXGQPHSADEZLHOG-UHFFFAOYSA-N
MW233.38 g/mol
LogP2.35
Rot. Bonds7

About 3-(3-amino-2,2-dimethylpropyl)sulfanyl-3-methylpentanoic acid

3-(3-amino-2,2-dimethylpropyl)sulfanyl-3-methylpentanoic acid (PubChem CID 123934080) has the molecular formula C11H23NO2S and a molecular weight of 233.38 g/mol. Its IUPAC name is 3-(3-amino-2,2-dimethylpropyl)sulfanyl-3-methylpentanoic acid.

Molecular Properties

Compound Name3-(3-amino-2,2-dimethylpropyl)sulfanyl-3-methylpentanoic acid
PubChem CID123934080
Molecular FormulaC11H23NO2S
Molecular Weight233.38 g/mol
Exact Mass233.14
IUPAC Name3-(3-amino-2,2-dimethylpropyl)sulfanyl-3-methylpentanoic acid
SMILESCCC(C)(CC(=O)O)SCC(C)(C)CN
InChIInChI=1S/C11H23NO2S/c1-5-11(4,6-9(13)14)15-8-10(2,3)7-12/h5-8,12H2,1-4H3,(H,13,14)
InChIKeyXGQPHSADEZLHOG-UHFFFAOYSA-N
XLogP2.35
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-2,2-dimethylpropyl)sulfanyl-3-methylpentanoic acid?
The IUPAC name of 3-(3-amino-2,2-dimethylpropyl)sulfanyl-3-methylpentanoic acid (CID 123934080) is 3-(3-amino-2,2-dimethylpropyl)sulfanyl-3-methylpentanoic acid.
What is the SMILES notation for 3-(3-amino-2,2-dimethylpropyl)sulfanyl-3-methylpentanoic acid?
The canonical SMILES for 3-(3-amino-2,2-dimethylpropyl)sulfanyl-3-methylpentanoic acid is CCC(C)(CC(=O)O)SCC(C)(C)CN.
What is the InChIKey of 3-(3-amino-2,2-dimethylpropyl)sulfanyl-3-methylpentanoic acid?
The InChIKey is XGQPHSADEZLHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2S/c1-5-11(4,6-9(13)14)15-8-10(2,3)7-12/h5-8,12H2,1-4H3,(H,13,14).
What are the key properties of 3-(3-amino-2,2-dimethylpropyl)sulfanyl-3-methylpentanoic acid?
3-(3-amino-2,2-dimethylpropyl)sulfanyl-3-methylpentanoic acid has a molecular weight of 233.38 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2,2-dimethylpropyl)sulfanyl-3-methylpentanoic acid is sourced from PubChem (CID 123934080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).