2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoic acid

C12H17NO5S — CID 43169502

IUPAC2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoic acid
SMILESCOc1cc(C)c(S(=O)(=O)NC(C)C(=O)O)c(C)c1
InChIInChI=1S/C12H17NO5S/c1-7-5-10(18-4)6-8(2)11(7)19(16,17)13-9(3)12(14)15/h5-6,9,13H,1-4H3,(H,14,15)
InChIKeyRHPKXUSHUKCGHH-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.06
Rot. Bonds5

About 2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoic acid

2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 43169502) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoic acid
PubChem CID43169502
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoic acid
SMILESCOc1cc(C)c(S(=O)(=O)NC(C)C(=O)O)c(C)c1
InChIInChI=1S/C12H17NO5S/c1-7-5-10(18-4)6-8(2)11(7)19(16,17)13-9(3)12(14)15/h5-6,9,13H,1-4H3,(H,14,15)
InChIKeyRHPKXUSHUKCGHH-UHFFFAOYSA-N
XLogP1.06
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-3-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]butanoic acid
CID 104935314
(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 22801291
(2S)-2-[(2-methoxy-4,6-dimethylphenyl)sulfonylamino]propanoic acid
CID 98026813
(2R)-2-[(2-methoxy-4,6-dimethylphenyl)sulfonylamino]propanoic acid
CID 98026814
methyl 3-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoate
CID 43624281
4-methoxy-2,6-dimethyl-N-(4-phenylbutan-2-yl)benzenesulfonamide
CID 133166471
N-(4-hydroxy-2-methylbutyl)-4-methoxy-2,6-dimethylbenzenesulfonamide
CID 66108014
N-[1-(furan-2-yl)ethyl]-4-methoxy-2,6-dimethylbenzenesulfonamide
CID 110731612
4-methoxy-2,6-dimethyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
CID 94143773
4-methoxy-2,6-dimethyl-N-[(2S)-3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl]benzenesulfonamide
CID 110348830
N-(5-hydroxy-4-methylpentyl)-4-methoxy-2,6-dimethylbenzenesulfonamide
CID 103858918
5-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]pentanoic acid
CID 62034487

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoic acid (CID 43169502) is 2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoic acid is COc1cc(C)c(S(=O)(=O)NC(C)C(=O)O)c(C)c1.
What is the InChIKey of 2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoic acid?
The InChIKey is RHPKXUSHUKCGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-7-5-10(18-4)6-8(2)11(7)19(16,17)13-9(3)12(14)15/h5-6,9,13H,1-4H3,(H,14,15).
What are the key properties of 2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoic acid?
2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 287.34 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 43169502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).