3-amino-2-(3,4-dimethylphenyl)sulfinylpropanoic acid

C11H15NO3S — CID 64693818

IUPAC3-amino-2-(3,4-dimethylphenyl)sulfinylpropanoic acid
SMILESCc1ccc(S(=O)C(CN)C(=O)O)cc1C
InChIInChI=1S/C11H15NO3S/c1-7-3-4-9(5-8(7)2)16(15)10(6-12)11(13)14/h3-5,10H,6,12H2,1-2H3,(H,13,14)
InChIKeyOOYMXCQEBMUICI-UHFFFAOYSA-N
MW241.31 g/mol
LogP0.82
Rot. Bonds4

About 3-amino-2-(3,4-dimethylphenyl)sulfinylpropanoic acid

3-amino-2-(3,4-dimethylphenyl)sulfinylpropanoic acid (PubChem CID 64693818) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 3-amino-2-(3,4-dimethylphenyl)sulfinylpropanoic acid.

Molecular Properties

Compound Name3-amino-2-(3,4-dimethylphenyl)sulfinylpropanoic acid
PubChem CID64693818
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name3-amino-2-(3,4-dimethylphenyl)sulfinylpropanoic acid
SMILESCc1ccc(S(=O)C(CN)C(=O)O)cc1C
InChIInChI=1S/C11H15NO3S/c1-7-3-4-9(5-8(7)2)16(15)10(6-12)11(13)14/h3-5,10H,6,12H2,1-2H3,(H,13,14)
InChIKeyOOYMXCQEBMUICI-UHFFFAOYSA-N
XLogP0.82
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-2-(benzenesulfinyl)propanoic acid
CID 64693814
2-(3,4-dimethylphenyl)sulfinylpentan-3-one
CID 64869141
3-(3,4-dimethylphenyl)sulfinyl-2-methylpropanoic acid
CID 61302341
3-(3,4-dimethylphenyl)sulfinylbutan-2-amine
CID 64659074
4-(3,4-dimethylphenyl)sulfinylpentan-2-amine
CID 64705005
1-(3,4-dimethylphenyl)sulfinylpropan-2-one
CID 64636691
4-amino-2-(4-fluorophenyl)sulfinylbutanoic acid
CID 64696083
3-amino-2-(2-chlorophenyl)sulfinylpropanoic acid
CID 64693816
2-(3,4-dimethylphenyl)sulfinylbutanenitrile
CID 64690249
3-(3,4-dimethylphenyl)sulfinylbutanenitrile
CID 64690248
2-(4-chlorophenyl)sulfinylbutanoic acid
CID 61304522
2-[2-[(3,4-dimethylphenyl)sulfinylmethyl]phenyl]acetic acid
CID 115463227

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3,4-dimethylphenyl)sulfinylpropanoic acid?
The IUPAC name of 3-amino-2-(3,4-dimethylphenyl)sulfinylpropanoic acid (CID 64693818) is 3-amino-2-(3,4-dimethylphenyl)sulfinylpropanoic acid.
What is the SMILES notation for 3-amino-2-(3,4-dimethylphenyl)sulfinylpropanoic acid?
The canonical SMILES for 3-amino-2-(3,4-dimethylphenyl)sulfinylpropanoic acid is Cc1ccc(S(=O)C(CN)C(=O)O)cc1C.
What is the InChIKey of 3-amino-2-(3,4-dimethylphenyl)sulfinylpropanoic acid?
The InChIKey is OOYMXCQEBMUICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-7-3-4-9(5-8(7)2)16(15)10(6-12)11(13)14/h3-5,10H,6,12H2,1-2H3,(H,13,14).
What are the key properties of 3-amino-2-(3,4-dimethylphenyl)sulfinylpropanoic acid?
3-amino-2-(3,4-dimethylphenyl)sulfinylpropanoic acid has a molecular weight of 241.31 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3,4-dimethylphenyl)sulfinylpropanoic acid is sourced from PubChem (CID 64693818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).