4-amino-2-methylsulfinylbutanoic acid

C5H11NO3S — CID 64686900

IUPAC4-amino-2-methylsulfinylbutanoic acid
SMILESCS(=O)C(CCN)C(=O)O
InChIInChI=1S/C5H11NO3S/c1-10(9)4(2-3-6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
InChIKeyCPLVBRVIRQKLFN-UHFFFAOYSA-N
MW165.21 g/mol
LogP-0.83
Rot. Bonds4

About 4-amino-2-methylsulfinylbutanoic acid

4-amino-2-methylsulfinylbutanoic acid (PubChem CID 64686900) has the molecular formula C5H11NO3S and a molecular weight of 165.21 g/mol. Its IUPAC name is 4-amino-2-methylsulfinylbutanoic acid.

Molecular Properties

Compound Name4-amino-2-methylsulfinylbutanoic acid
PubChem CID64686900
Molecular FormulaC5H11NO3S
Molecular Weight165.21 g/mol
Exact Mass165.05
IUPAC Name4-amino-2-methylsulfinylbutanoic acid
SMILESCS(=O)C(CCN)C(=O)O
InChIInChI=1S/C5H11NO3S/c1-10(9)4(2-3-6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
InChIKeyCPLVBRVIRQKLFN-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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Related Compounds

Methionine Sulfoxide
CID 158980
Methionine sulfoxide, DL-
CID 847
L-Methionine (S)-S-oxide
CID 10909908
L-Methionine (R)-S-oxide
CID 10062737
4-Amino-3-[(methylsulfanyl)methyl]butanoic acid
CID 145960884
4-Amino-3-[(ethylsulfanyl)methyl]butanoic acid
CID 145961347
D-methionine (S)-S-oxide
CID 9577091
methionine sulfoxide, (2R)-
CID 148508
D-methionine (R)-S-oxide
CID 11829787
3-Aminoethylsulphinylpropionic acid
CID 23422810
2-amino-4-[(R)-methylsulfinyl]butanoic acid
CID 25203558
2-amino-4-[(S)-methylsulfinyl]butanoic acid
CID 57148329

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-methylsulfinylbutanoic acid?
The IUPAC name of 4-amino-2-methylsulfinylbutanoic acid (CID 64686900) is 4-amino-2-methylsulfinylbutanoic acid.
What is the SMILES notation for 4-amino-2-methylsulfinylbutanoic acid?
The canonical SMILES for 4-amino-2-methylsulfinylbutanoic acid is CS(=O)C(CCN)C(=O)O.
What is the InChIKey of 4-amino-2-methylsulfinylbutanoic acid?
The InChIKey is CPLVBRVIRQKLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO3S/c1-10(9)4(2-3-6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8).
What are the key properties of 4-amino-2-methylsulfinylbutanoic acid?
4-amino-2-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 4-amino-2-methylsulfinylbutanoic acid is sourced from PubChem (CID 64686900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).