(2S)-2-amino-4-ethylsulfanylbutanoic acid

C6H13NO2S — CID 25674

IUPAC(2S)-2-amino-4-ethylsulfanylbutanoic acid
SMILESCCSCC[C@H](N)C(=O)O
InChIInChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
InChIKeyGGLZPLKKBSSKCX-YFKPBYRVSA-N
MW163.24 g/mol
LogP0.54
Rot. Bonds5

About (2S)-2-amino-4-ethylsulfanylbutanoic acid

(2S)-2-amino-4-ethylsulfanylbutanoic acid (PubChem CID 25674) has the molecular formula C6H13NO2S and a molecular weight of 163.24 g/mol. Its IUPAC name is (2S)-2-amino-4-ethylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-ethylsulfanylbutanoic acid
PubChem CID25674
Molecular FormulaC6H13NO2S
Molecular Weight163.24 g/mol
Exact Mass163.07
IUPAC Name(2S)-2-amino-4-ethylsulfanylbutanoic acid
SMILESCCSCC[C@H](N)C(=O)O
InChIInChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
InChIKeyGGLZPLKKBSSKCX-YFKPBYRVSA-N
XLogP0.54
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-ethylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-amino-4-ethylsulfanylbutanoic acid (CID 25674) is (2S)-2-amino-4-ethylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-ethylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-amino-4-ethylsulfanylbutanoic acid is CCSCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-ethylsulfanylbutanoic acid?
The InChIKey is GGLZPLKKBSSKCX-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1.
What are the key properties of (2S)-2-amino-4-ethylsulfanylbutanoic acid?
(2S)-2-amino-4-ethylsulfanylbutanoic acid has a molecular weight of 163.24 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-ethylsulfanylbutanoic acid is sourced from PubChem (CID 25674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).