2-amino-2-(3,6-dimethoxy-2-methylsulfonylphenyl)acetic acid

C11H15NO6S — CID 117467276

IUPAC2-amino-2-(3,6-dimethoxy-2-methylsulfonylphenyl)acetic acid
SMILESCOc1ccc(OC)c(S(C)(=O)=O)c1C(N)C(=O)O
InChIInChI=1S/C11H15NO6S/c1-17-6-4-5-7(18-2)10(19(3,15)16)8(6)9(12)11(13)14/h4-5,9H,12H2,1-3H3,(H,13,14)
InChIKeyNUTKLUMUTGCZRA-UHFFFAOYSA-N
MW289.31 g/mol
LogP0.19
Rot. Bonds5

About 2-amino-2-(3,6-dimethoxy-2-methylsulfonylphenyl)acetic acid

2-amino-2-(3,6-dimethoxy-2-methylsulfonylphenyl)acetic acid (PubChem CID 117467276) has the molecular formula C11H15NO6S and a molecular weight of 289.31 g/mol. Its IUPAC name is 2-amino-2-(3,6-dimethoxy-2-methylsulfonylphenyl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(3,6-dimethoxy-2-methylsulfonylphenyl)acetic acid
PubChem CID117467276
Molecular FormulaC11H15NO6S
Molecular Weight289.31 g/mol
Exact Mass289.06
IUPAC Name2-amino-2-(3,6-dimethoxy-2-methylsulfonylphenyl)acetic acid
SMILESCOc1ccc(OC)c(S(C)(=O)=O)c1C(N)C(=O)O
InChIInChI=1S/C11H15NO6S/c1-17-6-4-5-7(18-2)10(19(3,15)16)8(6)9(12)11(13)14/h4-5,9H,12H2,1-3H3,(H,13,14)
InChIKeyNUTKLUMUTGCZRA-UHFFFAOYSA-N
XLogP0.19
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,6-dimethoxy-2-methylsulfonylphenyl)butan-1-amine
CID 117463938
(2S)-2-amino-2-(2-iodo-6-methoxyphenyl)acetic acid
CID 131029267
2-amino-2-(2-bromo-3-methoxy-6-methylphenyl)acetic acid
CID 84713752
2-amino-2-(2-chloro-6-hydroxy-3-methoxyphenyl)acetic acid
CID 84794912
(3,6-dimethoxy-2-methylsulfonylphenyl)methanamine
CID 117365219
2-(3,6-dimethoxy-2-methylsulfonylphenyl)acetic acid
CID 117438167
(2S)-2-amino-2-[6-(carboxymethyl)-2-hydroxy-3-methoxyphenyl]acetic acid
CID 66512743
2-amino-2-(6-ethyl-2-hydroxy-3-methoxyphenyl)acetic acid
CID 84689653
3-amino-3-(3-methoxy-2-methylsulfonylphenyl)propanoic acid
CID 117435625
3-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)-2-methylpropanoic acid
CID 117468915
2-amino-2-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)acetic acid
CID 117385402
2-amino-2-[2-(1,1-difluoroethyl)-6-methoxyphenyl]acetic acid
CID 84704990

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(3,6-dimethoxy-2-methylsulfonylphenyl)acetic acid?
The IUPAC name of 2-amino-2-(3,6-dimethoxy-2-methylsulfonylphenyl)acetic acid (CID 117467276) is 2-amino-2-(3,6-dimethoxy-2-methylsulfonylphenyl)acetic acid.
What is the SMILES notation for 2-amino-2-(3,6-dimethoxy-2-methylsulfonylphenyl)acetic acid?
The canonical SMILES for 2-amino-2-(3,6-dimethoxy-2-methylsulfonylphenyl)acetic acid is COc1ccc(OC)c(S(C)(=O)=O)c1C(N)C(=O)O.
What is the InChIKey of 2-amino-2-(3,6-dimethoxy-2-methylsulfonylphenyl)acetic acid?
The InChIKey is NUTKLUMUTGCZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO6S/c1-17-6-4-5-7(18-2)10(19(3,15)16)8(6)9(12)11(13)14/h4-5,9H,12H2,1-3H3,(H,13,14).
What are the key properties of 2-amino-2-(3,6-dimethoxy-2-methylsulfonylphenyl)acetic acid?
2-amino-2-(3,6-dimethoxy-2-methylsulfonylphenyl)acetic acid has a molecular weight of 289.31 g/mol, XLogP of 0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(3,6-dimethoxy-2-methylsulfonylphenyl)acetic acid is sourced from PubChem (CID 117467276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).