3-amino-3-(2-methoxy-4-methylsulfanylphenyl)propanoic acid

C11H15NO3S — CID 117355526

IUPAC3-amino-3-(2-methoxy-4-methylsulfanylphenyl)propanoic acid
SMILESCOc1cc(SC)ccc1C(N)CC(=O)O
InChIInChI=1S/C11H15NO3S/c1-15-10-5-7(16-2)3-4-8(10)9(12)6-11(13)14/h3-5,9H,6,12H2,1-2H3,(H,13,14)
InChIKeyRIMDNXDOMDACGG-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.89
Rot. Bonds5

About 3-amino-3-(2-methoxy-4-methylsulfanylphenyl)propanoic acid

3-amino-3-(2-methoxy-4-methylsulfanylphenyl)propanoic acid (PubChem CID 117355526) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 3-amino-3-(2-methoxy-4-methylsulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(2-methoxy-4-methylsulfanylphenyl)propanoic acid
PubChem CID117355526
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name3-amino-3-(2-methoxy-4-methylsulfanylphenyl)propanoic acid
SMILESCOc1cc(SC)ccc1C(N)CC(=O)O
InChIInChI=1S/C11H15NO3S/c1-15-10-5-7(16-2)3-4-8(10)9(12)6-11(13)14/h3-5,9H,6,12H2,1-2H3,(H,13,14)
InChIKeyRIMDNXDOMDACGG-UHFFFAOYSA-N
XLogP1.89
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-(2-methyl-4-methylsulfanylphenyl)propanoic acid
CID 117324132
3-amino-3-(4-fluoro-2,5-dimethoxyphenyl)propanoic acid
CID 117359297
3-amino-3-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid
CID 84691033
3-amino-3-(3,4-dimethoxy-2-methylphenyl)propanoic acid
CID 117350574
(3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)propanoic acid
CID 63632709
3-amino-3-[2-methoxy-5-(methoxymethyl)phenyl]propanoic acid
CID 117350559
4-amino-4-(2,4-dimethoxyphenyl)butan-2-one
CID 116940526
3-amino-3-(2,4-difluoro-3,5-dimethoxyphenyl)propanoic acid
CID 117406580
ethyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate
CID 171224920
methyl (3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanoate
CID 171243535
3-amino-3-(3,5-dimethoxy-2-methylphenyl)propanoic acid
CID 117350570
3-(2-methoxy-4-methylsulfanylphenyl)propanoic acid
CID 91881318

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2-methoxy-4-methylsulfanylphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(2-methoxy-4-methylsulfanylphenyl)propanoic acid (CID 117355526) is 3-amino-3-(2-methoxy-4-methylsulfanylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(2-methoxy-4-methylsulfanylphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(2-methoxy-4-methylsulfanylphenyl)propanoic acid is COc1cc(SC)ccc1C(N)CC(=O)O.
What is the InChIKey of 3-amino-3-(2-methoxy-4-methylsulfanylphenyl)propanoic acid?
The InChIKey is RIMDNXDOMDACGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-15-10-5-7(16-2)3-4-8(10)9(12)6-11(13)14/h3-5,9H,6,12H2,1-2H3,(H,13,14).
What are the key properties of 3-amino-3-(2-methoxy-4-methylsulfanylphenyl)propanoic acid?
3-amino-3-(2-methoxy-4-methylsulfanylphenyl)propanoic acid has a molecular weight of 241.31 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(2-methoxy-4-methylsulfanylphenyl)propanoic acid is sourced from PubChem (CID 117355526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).