2-amino-4-methylsulfinylbutanoic acid

C5H11NO3S — CID 847

IUPAC2-amino-4-methylsulfinylbutanoic acid
SMILESCS(=O)CCC(N)C(=O)O
InChIInChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
InChIKeyQEFRNWWLZKMPFJ-UHFFFAOYSA-N
MW165.21 g/mol
LogP-0.83
Rot. Bonds4

About 2-amino-4-methylsulfinylbutanoic acid

2-amino-4-methylsulfinylbutanoic acid (PubChem CID 847) has the molecular formula C5H11NO3S and a molecular weight of 165.21 g/mol. Its IUPAC name is 2-amino-4-methylsulfinylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-methylsulfinylbutanoic acid
PubChem CID847
Molecular FormulaC5H11NO3S
Molecular Weight165.21 g/mol
Exact Mass165.05
IUPAC Name2-amino-4-methylsulfinylbutanoic acid
SMILESCS(=O)CCC(N)C(=O)O
InChIInChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
InChIKeyQEFRNWWLZKMPFJ-UHFFFAOYSA-N
XLogP-0.83
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.21
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylsulfinylbutanoic acid?
The IUPAC name of 2-amino-4-methylsulfinylbutanoic acid (CID 847) is 2-amino-4-methylsulfinylbutanoic acid.
What is the SMILES notation for 2-amino-4-methylsulfinylbutanoic acid?
The canonical SMILES for 2-amino-4-methylsulfinylbutanoic acid is CS(=O)CCC(N)C(=O)O.
What is the InChIKey of 2-amino-4-methylsulfinylbutanoic acid?
The InChIKey is QEFRNWWLZKMPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8).
What are the key properties of 2-amino-4-methylsulfinylbutanoic acid?
2-amino-4-methylsulfinylbutanoic acid has a molecular weight of 165.21 g/mol, XLogP of -0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylsulfinylbutanoic acid is sourced from PubChem (CID 847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).