2-amino-3-(2-methoxy-4,5-dimethylphenyl)sulfanylpropanoic acid

C12H17NO3S — CID 117034719

IUPAC2-amino-3-(2-methoxy-4,5-dimethylphenyl)sulfanylpropanoic acid
SMILESCOc1cc(C)c(C)cc1SCC(N)C(=O)O
InChIInChI=1S/C12H17NO3S/c1-7-4-10(16-3)11(5-8(7)2)17-6-9(13)12(14)15/h4-5,9H,6,13H2,1-3H3,(H,14,15)
InChIKeyCIHWQAHSODYWLZ-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.82
Rot. Bonds5

About 2-amino-3-(2-methoxy-4,5-dimethylphenyl)sulfanylpropanoic acid

2-amino-3-(2-methoxy-4,5-dimethylphenyl)sulfanylpropanoic acid (PubChem CID 117034719) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-amino-3-(2-methoxy-4,5-dimethylphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-(2-methoxy-4,5-dimethylphenyl)sulfanylpropanoic acid
PubChem CID117034719
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name2-amino-3-(2-methoxy-4,5-dimethylphenyl)sulfanylpropanoic acid
SMILESCOc1cc(C)c(C)cc1SCC(N)C(=O)O
InChIInChI=1S/C12H17NO3S/c1-7-4-10(16-3)11(5-8(7)2)17-6-9(13)12(14)15/h4-5,9H,6,13H2,1-3H3,(H,14,15)
InChIKeyCIHWQAHSODYWLZ-UHFFFAOYSA-N
XLogP1.82
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methoxy-4,5-dimethylphenyl)sulfanylmethanol
CID 117033384
2-amino-3-(3,4-dimethoxyphenyl)sulfanylpropanoic acid
CID 117034715
1-(2-methoxy-4,5-dimethylphenyl)sulfanyl-3-(methylamino)propan-2-ol
CID 112501254
2-amino-3-[(2-methoxy-4,5-dimethylphenyl)methylamino]propanoic acid
CID 115240667
1-(2-chloroethylsulfanyl)-2-methoxy-4,5-dimethylbenzene
CID 117033356
2-amino-3-(2-hydroxy-5-methoxy-4-methylphenyl)propanoic acid
CID 117323060
2-amino-2-(2-methoxy-4,5-dimethylphenyl)ethanol
CID 77129776
2-amino-3-(4-fluoro-2-methoxy-5-methylphenyl)propanoic acid
CID 117326521
1-amino-1-(3-methoxy-4-methylphenyl)propan-2-one
CID 55296322
2-amino-5-(5-chloro-2-methoxy-4-methylphenyl)pentanoic acid
CID 112519884
2-(4,5-dimethoxy-2-methylanilino)propanoic acid
CID 66173318
2-amino-5-(4-methoxy-3-methylphenyl)pentanoic acid
CID 112518246

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-methoxy-4,5-dimethylphenyl)sulfanylpropanoic acid?
The IUPAC name of 2-amino-3-(2-methoxy-4,5-dimethylphenyl)sulfanylpropanoic acid (CID 117034719) is 2-amino-3-(2-methoxy-4,5-dimethylphenyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-amino-3-(2-methoxy-4,5-dimethylphenyl)sulfanylpropanoic acid?
The canonical SMILES for 2-amino-3-(2-methoxy-4,5-dimethylphenyl)sulfanylpropanoic acid is COc1cc(C)c(C)cc1SCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-(2-methoxy-4,5-dimethylphenyl)sulfanylpropanoic acid?
The InChIKey is CIHWQAHSODYWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-7-4-10(16-3)11(5-8(7)2)17-6-9(13)12(14)15/h4-5,9H,6,13H2,1-3H3,(H,14,15).
What are the key properties of 2-amino-3-(2-methoxy-4,5-dimethylphenyl)sulfanylpropanoic acid?
2-amino-3-(2-methoxy-4,5-dimethylphenyl)sulfanylpropanoic acid has a molecular weight of 255.34 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-methoxy-4,5-dimethylphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 117034719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).