2-amino-2-(4-methoxy-3-methylphenyl)sulfonylacetic acid

C10H13NO5S — CID 117037317

IUPAC2-amino-2-(4-methoxy-3-methylphenyl)sulfonylacetic acid
SMILESCOc1ccc(S(=O)(=O)C(N)C(=O)O)cc1C
InChIInChI=1S/C10H13NO5S/c1-6-5-7(3-4-8(6)16-2)17(14,15)9(11)10(12)13/h3-5,9H,11H2,1-2H3,(H,12,13)
InChIKeyPVBIVKOXGSCJAJ-UHFFFAOYSA-N
MW259.28 g/mol
LogP0.15
Rot. Bonds4

About 2-amino-2-(4-methoxy-3-methylphenyl)sulfonylacetic acid

2-amino-2-(4-methoxy-3-methylphenyl)sulfonylacetic acid (PubChem CID 117037317) has the molecular formula C10H13NO5S and a molecular weight of 259.28 g/mol. Its IUPAC name is 2-amino-2-(4-methoxy-3-methylphenyl)sulfonylacetic acid.

Molecular Properties

Compound Name2-amino-2-(4-methoxy-3-methylphenyl)sulfonylacetic acid
PubChem CID117037317
Molecular FormulaC10H13NO5S
Molecular Weight259.28 g/mol
Exact Mass259.05
IUPAC Name2-amino-2-(4-methoxy-3-methylphenyl)sulfonylacetic acid
SMILESCOc1ccc(S(=O)(=O)C(N)C(=O)O)cc1C
InChIInChI=1S/C10H13NO5S/c1-6-5-7(3-4-8(6)16-2)17(14,15)9(11)10(12)13/h3-5,9H,11H2,1-2H3,(H,12,13)
InChIKeyPVBIVKOXGSCJAJ-UHFFFAOYSA-N
XLogP0.15
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 ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(4-methoxy-3-methylphenyl)sulfonylamino]propanoate
CID 54937802
2-[[(4-methoxy-3-methylphenyl)sulfonylamino]methyl]butanoic acid
CID 65222500
4-(4-methoxy-3-methylphenyl)sulfonylbutan-2-amine
CID 117036279
2-[(4-methoxy-3-methylphenyl)sulfonylamino]-2-methylpropanoic acid
CID 61262298
(2S)-2-amino-N-[amino-(4-methoxy-3-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylpentanamide
CID 156531623
(2S)-2-amino-5-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid
CID 23007978
2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetate
CID 6957292
2-amino-3-(dimethylamino)-3-(4-methoxy-3-methylphenyl)propanoic acid
CID 116911440
2-[tert-butyl-(4-methoxy-3-methylphenyl)sulfonylamino]acetic acid
CID 79262493
(2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173476
3-amino-2-(4-methoxy-3-methylphenyl)propanoic acid
CID 22339839
4-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]butanoic acid
CID 39424256

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(4-methoxy-3-methylphenyl)sulfonylacetic acid?
The IUPAC name of 2-amino-2-(4-methoxy-3-methylphenyl)sulfonylacetic acid (CID 117037317) is 2-amino-2-(4-methoxy-3-methylphenyl)sulfonylacetic acid.
What is the SMILES notation for 2-amino-2-(4-methoxy-3-methylphenyl)sulfonylacetic acid?
The canonical SMILES for 2-amino-2-(4-methoxy-3-methylphenyl)sulfonylacetic acid is COc1ccc(S(=O)(=O)C(N)C(=O)O)cc1C.
What is the InChIKey of 2-amino-2-(4-methoxy-3-methylphenyl)sulfonylacetic acid?
The InChIKey is PVBIVKOXGSCJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5S/c1-6-5-7(3-4-8(6)16-2)17(14,15)9(11)10(12)13/h3-5,9H,11H2,1-2H3,(H,12,13).
What are the key properties of 2-amino-2-(4-methoxy-3-methylphenyl)sulfonylacetic acid?
2-amino-2-(4-methoxy-3-methylphenyl)sulfonylacetic acid has a molecular weight of 259.28 g/mol, XLogP of 0.15, 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-3-methylphenyl)sulfonylacetic acid is sourced from PubChem (CID 117037317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).