2-amino-2-(4-methoxy-2-methylsulfonylphenyl)acetic acid

C10H13NO5S — CID 84806180

IUPAC2-amino-2-(4-methoxy-2-methylsulfonylphenyl)acetic acid
SMILESCOc1ccc(C(N)C(=O)O)c(S(C)(=O)=O)c1
InChIInChI=1S/C10H13NO5S/c1-16-6-3-4-7(9(11)10(12)13)8(5-6)17(2,14)15/h3-5,9H,11H2,1-2H3,(H,12,13)
InChIKeyATKJOKNDGAVWPH-UHFFFAOYSA-N
MW259.28 g/mol
LogP0.18
Rot. Bonds4

About 2-amino-2-(4-methoxy-2-methylsulfonylphenyl)acetic acid

2-amino-2-(4-methoxy-2-methylsulfonylphenyl)acetic acid (PubChem CID 84806180) has the molecular formula C10H13NO5S and a molecular weight of 259.28 g/mol. Its IUPAC name is 2-amino-2-(4-methoxy-2-methylsulfonylphenyl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(4-methoxy-2-methylsulfonylphenyl)acetic acid
PubChem CID84806180
Molecular FormulaC10H13NO5S
Molecular Weight259.28 g/mol
Exact Mass259.05
IUPAC Name2-amino-2-(4-methoxy-2-methylsulfonylphenyl)acetic acid
SMILESCOc1ccc(C(N)C(=O)O)c(S(C)(=O)=O)c1
InChIInChI=1S/C10H13NO5S/c1-16-6-3-4-7(9(11)10(12)13)8(5-6)17(2,14)15/h3-5,9H,11H2,1-2H3,(H,12,13)
InChIKeyATKJOKNDGAVWPH-UHFFFAOYSA-N
XLogP0.18
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-2-(2-bromo-4-methoxyphenyl)acetic acid
CID 82623810
(2S)-2-amino-2-(2-fluoro-5-methoxyphenyl)acetic acid
CID 66510641
(2S)-2-amino-2-(2-chloro-5-methoxyphenyl)acetic acid
CID 66512330
2-amino-2-(2-ethoxy-4-methoxyphenyl)acetic acid
CID 117323079
2-(2,5-dimethoxy-3-methylsulfonylphenyl)propanoic acid
CID 117465732
(2S)-2-amino-2-(5-fluoro-2-methylsulfonylphenyl)acetic acid
CID 66512702
4-methoxy-1-methyl-2-methylsulfonylbenzene
CID 20773204
2-amino-2-(2,5-difluoro-3-methylsulfonylphenyl)acetic acid
CID 117416606
3-(4-methoxy-2-methylsulfonylphenyl)propanoic acid
CID 84806000
2-(2,5-dimethoxy-3-methylsulfonylphenyl)-2-hydroxyacetic acid
CID 117468875
1-fluoro-4-methoxy-2-methylsulfonylbenzene
CID 69311916
2-(4-methoxy-2-methylsulfonylphenyl)propan-2-amine
CID 84802031

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(4-methoxy-2-methylsulfonylphenyl)acetic acid?
The IUPAC name of 2-amino-2-(4-methoxy-2-methylsulfonylphenyl)acetic acid (CID 84806180) is 2-amino-2-(4-methoxy-2-methylsulfonylphenyl)acetic acid.
What is the SMILES notation for 2-amino-2-(4-methoxy-2-methylsulfonylphenyl)acetic acid?
The canonical SMILES for 2-amino-2-(4-methoxy-2-methylsulfonylphenyl)acetic acid is COc1ccc(C(N)C(=O)O)c(S(C)(=O)=O)c1.
What is the InChIKey of 2-amino-2-(4-methoxy-2-methylsulfonylphenyl)acetic acid?
The InChIKey is ATKJOKNDGAVWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5S/c1-16-6-3-4-7(9(11)10(12)13)8(5-6)17(2,14)15/h3-5,9H,11H2,1-2H3,(H,12,13).
What are the key properties of 2-amino-2-(4-methoxy-2-methylsulfonylphenyl)acetic acid?
2-amino-2-(4-methoxy-2-methylsulfonylphenyl)acetic acid has a molecular weight of 259.28 g/mol, XLogP of 0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(4-methoxy-2-methylsulfonylphenyl)acetic acid is sourced from PubChem (CID 84806180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).