2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-2-methylpropanoic acid

C13H19NO6S — CID 62817824

IUPAC2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-2-methylpropanoic acid
SMILESCOc1ccc(S(=O)(=O)N(C)C(C)(C)C(=O)O)cc1OC
InChIInChI=1S/C13H19NO6S/c1-13(2,12(15)16)14(3)21(17,18)9-6-7-10(19-4)11(8-9)20-5/h6-8H,1-5H3,(H,15,16)
InChIKeyANTGNUAOJJRENY-UHFFFAOYSA-N
MW317.36 g/mol
LogP1.19
Rot. Bonds6

About 2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-2-methylpropanoic acid

2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-2-methylpropanoic acid (PubChem CID 62817824) has the molecular formula C13H19NO6S and a molecular weight of 317.36 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-2-methylpropanoic acid
PubChem CID62817824
Molecular FormulaC13H19NO6S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Name2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-2-methylpropanoic acid
SMILESCOc1ccc(S(=O)(=O)N(C)C(C)(C)C(=O)O)cc1OC
InChIInChI=1S/C13H19NO6S/c1-13(2,12(15)16)14(3)21(17,18)9-6-7-10(19-4)11(8-9)20-5/h6-8H,1-5H3,(H,15,16)
InChIKeyANTGNUAOJJRENY-UHFFFAOYSA-N
XLogP1.19
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-bromo-4-methoxyphenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 62819415
2-[(5-bromo-2-methoxyphenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 62818536
2-(3,4-dimethoxy-N-methylanilino)-2-methylpropanoic acid
CID 115127834
4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzamide
CID 1022029
2-[(3-fluoro-4-nitrophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 82846414
2-[(2-fluoro-6-methoxyphenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 71246381
2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanoic acid
CID 55123362
4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N,N-diethylbenzamide
CID 126388487
2-amino-2-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroacetic acid
CID 141144852
tert-butyl 2-[tert-butyl-(3,4-dimethoxyphenyl)sulfonylamino]acetate
CID 3690231
2-[(3-cyanophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 55123589
N-tert-butyl-3,4-dimethoxybenzenesulfonamide
CID 795187

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-2-methylpropanoic acid (CID 62817824) is 2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-2-methylpropanoic acid is COc1ccc(S(=O)(=O)N(C)C(C)(C)C(=O)O)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-2-methylpropanoic acid?
The InChIKey is ANTGNUAOJJRENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO6S/c1-13(2,12(15)16)14(3)21(17,18)9-6-7-10(19-4)11(8-9)20-5/h6-8H,1-5H3,(H,15,16).
What are the key properties of 2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-2-methylpropanoic acid?
2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-2-methylpropanoic acid has a molecular weight of 317.36 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62817824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).