(2S)-2-amino-2-ethyl-4-methylsulfanylbutanoic acid

C7H15NO2S — CID 57352420

IUPAC(2S)-2-amino-2-ethyl-4-methylsulfanylbutanoic acid
SMILESCC[C@](N)(CCSC)C(=O)O
InChIInChI=1S/C7H15NO2S/c1-3-7(8,6(9)10)4-5-11-2/h3-5,8H2,1-2H3,(H,9,10)/t7-/m0/s1
InChIKeyGLQAEKKCNIFCIJ-ZETCQYMHSA-N
MW177.27 g/mol
LogP0.93
Rot. Bonds5

About (2S)-2-amino-2-ethyl-4-methylsulfanylbutanoic acid

(2S)-2-amino-2-ethyl-4-methylsulfanylbutanoic acid (PubChem CID 57352420) has the molecular formula C7H15NO2S and a molecular weight of 177.27 g/mol. Its IUPAC name is (2S)-2-amino-2-ethyl-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-ethyl-4-methylsulfanylbutanoic acid
PubChem CID57352420
Molecular FormulaC7H15NO2S
Molecular Weight177.27 g/mol
Exact Mass177.08
IUPAC Name(2S)-2-amino-2-ethyl-4-methylsulfanylbutanoic acid
SMILESCC[C@](N)(CCSC)C(=O)O
InChIInChI=1S/C7H15NO2S/c1-3-7(8,6(9)10)4-5-11-2/h3-5,8H2,1-2H3,(H,9,10)/t7-/m0/s1
InChIKeyGLQAEKKCNIFCIJ-ZETCQYMHSA-N
XLogP0.93
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-ethyl-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-amino-2-ethyl-4-methylsulfanylbutanoic acid (CID 57352420) is (2S)-2-amino-2-ethyl-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-2-ethyl-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-amino-2-ethyl-4-methylsulfanylbutanoic acid is CC[C@](N)(CCSC)C(=O)O.
What is the InChIKey of (2S)-2-amino-2-ethyl-4-methylsulfanylbutanoic acid?
The InChIKey is GLQAEKKCNIFCIJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H15NO2S/c1-3-7(8,6(9)10)4-5-11-2/h3-5,8H2,1-2H3,(H,9,10)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-2-ethyl-4-methylsulfanylbutanoic acid?
(2S)-2-amino-2-ethyl-4-methylsulfanylbutanoic acid has a molecular weight of 177.27 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-ethyl-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 57352420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).