2-amino-2-(2,4-dimethoxy-3-methylsulfanylphenyl)acetic acid

C11H15NO4S — CID 117396441

IUPAC2-amino-2-(2,4-dimethoxy-3-methylsulfanylphenyl)acetic acid
SMILESCOc1ccc(C(N)C(=O)O)c(OC)c1SC
InChIInChI=1S/C11H15NO4S/c1-15-7-5-4-6(8(12)11(13)14)9(16-2)10(7)17-3/h4-5,8H,12H2,1-3H3,(H,13,14)
InChIKeyYSDWCQWVIARRLF-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.51
Rot. Bonds5

About 2-amino-2-(2,4-dimethoxy-3-methylsulfanylphenyl)acetic acid

2-amino-2-(2,4-dimethoxy-3-methylsulfanylphenyl)acetic acid (PubChem CID 117396441) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-amino-2-(2,4-dimethoxy-3-methylsulfanylphenyl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(2,4-dimethoxy-3-methylsulfanylphenyl)acetic acid
PubChem CID117396441
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name2-amino-2-(2,4-dimethoxy-3-methylsulfanylphenyl)acetic acid
SMILESCOc1ccc(C(N)C(=O)O)c(OC)c1SC
InChIInChI=1S/C11H15NO4S/c1-15-7-5-4-6(8(12)11(13)14)9(16-2)10(7)17-3/h4-5,8H,12H2,1-3H3,(H,13,14)
InChIKeyYSDWCQWVIARRLF-UHFFFAOYSA-N
XLogP1.51
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-2-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)acetic acid
CID 117364578
4-amino-4-(2,4-dimethoxy-3-methylsulfanylphenyl)butanoic acid
CID 117459732
(2S)-2-amino-2-(2-hydroxy-3,4-dimethoxyphenyl)acetic acid
CID 66513090
2-amino-2-(2-ethyl-3,4-dimethoxyphenyl)acetic acid
CID 117350529
3-amino-2-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)propanoic acid
CID 117401591
2-amino-2-[3,4-dimethoxy-2-(methoxymethyl)phenyl]acetic acid
CID 117390856
2-amino-2-(4-chloro-3-hydroxy-2-methoxyphenyl)acetic acid
CID 117335291
2-amino-2-(3-fluoro-2-methoxyphenyl)acetic acid;hydrobromide
CID 117449300
2-amino-2-(4-formyl-2,3-dimethoxyphenyl)acetic acid
CID 117350252
2-amino-2-(2-methoxy-3-methylphenyl)acetic acid
CID 82400552
2-amino-2-[3-(1-fluoroethyl)-2-methoxyphenyl]acetic acid
CID 84691082
(2R)-2-amino-2-(5-bromo-2-methoxyphenyl)acetic acid
CID 7046821

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(2,4-dimethoxy-3-methylsulfanylphenyl)acetic acid?
The IUPAC name of 2-amino-2-(2,4-dimethoxy-3-methylsulfanylphenyl)acetic acid (CID 117396441) is 2-amino-2-(2,4-dimethoxy-3-methylsulfanylphenyl)acetic acid.
What is the SMILES notation for 2-amino-2-(2,4-dimethoxy-3-methylsulfanylphenyl)acetic acid?
The canonical SMILES for 2-amino-2-(2,4-dimethoxy-3-methylsulfanylphenyl)acetic acid is COc1ccc(C(N)C(=O)O)c(OC)c1SC.
What is the InChIKey of 2-amino-2-(2,4-dimethoxy-3-methylsulfanylphenyl)acetic acid?
The InChIKey is YSDWCQWVIARRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-15-7-5-4-6(8(12)11(13)14)9(16-2)10(7)17-3/h4-5,8H,12H2,1-3H3,(H,13,14).
What are the key properties of 2-amino-2-(2,4-dimethoxy-3-methylsulfanylphenyl)acetic acid?
2-amino-2-(2,4-dimethoxy-3-methylsulfanylphenyl)acetic acid has a molecular weight of 257.31 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(2,4-dimethoxy-3-methylsulfanylphenyl)acetic acid is sourced from PubChem (CID 117396441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).