3-amino-2-(2-methoxy-3-methyl-6-methylsulfanylphenyl)propanoic acid

C12H17NO3S — CID 117391597

IUPAC3-amino-2-(2-methoxy-3-methyl-6-methylsulfanylphenyl)propanoic acid
SMILESCOc1c(C)ccc(SC)c1C(CN)C(=O)O
InChIInChI=1S/C12H17NO3S/c1-7-4-5-9(17-3)10(11(7)16-2)8(6-13)12(14)15/h4-5,8H,6,13H2,1-3H3,(H,14,15)
InChIKeyCKTLRTXGNOLBGJ-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.85
Rot. Bonds5

About 3-amino-2-(2-methoxy-3-methyl-6-methylsulfanylphenyl)propanoic acid

3-amino-2-(2-methoxy-3-methyl-6-methylsulfanylphenyl)propanoic acid (PubChem CID 117391597) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 3-amino-2-(2-methoxy-3-methyl-6-methylsulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(2-methoxy-3-methyl-6-methylsulfanylphenyl)propanoic acid
PubChem CID117391597
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name3-amino-2-(2-methoxy-3-methyl-6-methylsulfanylphenyl)propanoic acid
SMILESCOc1c(C)ccc(SC)c1C(CN)C(=O)O
InChIInChI=1S/C12H17NO3S/c1-7-4-5-9(17-3)10(11(7)16-2)8(6-13)12(14)15/h4-5,8H,6,13H2,1-3H3,(H,14,15)
InChIKeyCKTLRTXGNOLBGJ-UHFFFAOYSA-N
XLogP1.85
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 ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-2-(3-fluoro-2-methoxy-6-methylphenyl)propanoic acid
CID 84691052
3-amino-2-(6-fluoro-2-hydroxy-3-methylphenyl)propanoic acid
CID 84679521
3-amino-2-(2,6-difluoro-3,5-dimethylphenyl)propanoic acid
CID 84792620
3-amino-2-(3-hydroxy-4-methoxy-5-methylphenyl)propanoic acid
CID 117323026
3-amino-2-(2-methoxynaphthalen-1-yl)propanoic acid
CID 117364728
3-amino-2-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)propanoic acid
CID 84701186
2-(2-methoxy-3-methyl-6-methylsulfanylphenyl)ethanol
CID 117303285
3-amino-2-(4-methoxy-3-methylphenyl)propanoic acid
CID 22339839
3-amino-2-(4-methoxy-2-methylphenyl)propanoic acid
CID 82612040
3-amino-2-[3-(difluoromethyl)-2-methoxyphenyl]propanoic acid
CID 117364253
3-amino-2-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)propanoic acid
CID 117401591
3-amino-2-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)propanoic acid
CID 117426862

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2-methoxy-3-methyl-6-methylsulfanylphenyl)propanoic acid?
The IUPAC name of 3-amino-2-(2-methoxy-3-methyl-6-methylsulfanylphenyl)propanoic acid (CID 117391597) is 3-amino-2-(2-methoxy-3-methyl-6-methylsulfanylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-2-(2-methoxy-3-methyl-6-methylsulfanylphenyl)propanoic acid?
The canonical SMILES for 3-amino-2-(2-methoxy-3-methyl-6-methylsulfanylphenyl)propanoic acid is COc1c(C)ccc(SC)c1C(CN)C(=O)O.
What is the InChIKey of 3-amino-2-(2-methoxy-3-methyl-6-methylsulfanylphenyl)propanoic acid?
The InChIKey is CKTLRTXGNOLBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-7-4-5-9(17-3)10(11(7)16-2)8(6-13)12(14)15/h4-5,8H,6,13H2,1-3H3,(H,14,15).
What are the key properties of 3-amino-2-(2-methoxy-3-methyl-6-methylsulfanylphenyl)propanoic acid?
3-amino-2-(2-methoxy-3-methyl-6-methylsulfanylphenyl)propanoic acid has a molecular weight of 255.34 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2-methoxy-3-methyl-6-methylsulfanylphenyl)propanoic acid is sourced from PubChem (CID 117391597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).