2-methyl-3-[methyl-[2-(propylsulfonylamino)benzoyl]amino]propanoic acid

C15H22N2O5S — CID 120524169

IUPAC2-methyl-3-[methyl-[2-(propylsulfonylamino)benzoyl]amino]propanoic acid
SMILESCCCS(=O)(=O)Nc1ccccc1C(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C15H22N2O5S/c1-4-9-23(21,22)16-13-8-6-5-7-12(13)14(18)17(3)10-11(2)15(19)20/h5-8,11,16H,4,9-10H2,1-3H3,(H,19,20)
InChIKeyZCHPAQOSJPOWCR-UHFFFAOYSA-N
MW342.42 g/mol
LogP1.63
Rot. Bonds8

About 2-methyl-3-[methyl-[2-(propylsulfonylamino)benzoyl]amino]propanoic acid

2-methyl-3-[methyl-[2-(propylsulfonylamino)benzoyl]amino]propanoic acid (PubChem CID 120524169) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[2-(propylsulfonylamino)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[2-(propylsulfonylamino)benzoyl]amino]propanoic acid
PubChem CID120524169
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name2-methyl-3-[methyl-[2-(propylsulfonylamino)benzoyl]amino]propanoic acid
SMILESCCCS(=O)(=O)Nc1ccccc1C(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C15H22N2O5S/c1-4-9-23(21,22)16-13-8-6-5-7-12(13)14(18)17(3)10-11(2)15(19)20/h5-8,11,16H,4,9-10H2,1-3H3,(H,19,20)
InChIKeyZCHPAQOSJPOWCR-UHFFFAOYSA-N
XLogP1.63
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(propylsulfonylamino)benzamide;hydrochloride
CID 119652704
(2S)-2-[[2-(propylsulfonylamino)benzoyl]amino]propanoic acid
CID 119943359
2-[[2-(propylsulfonylamino)benzoyl]amino]butanoic acid
CID 120523197
N-(2-methylpropyl)-2-(propylsulfonylamino)benzamide
CID 47104367
N-(3-amino-2,2-dimethylpropyl)-2-(ethylsulfonylamino)-N-methylbenzamide
CID 119656314
N-(2-amino-2-ethylbutyl)-2-(propylsulfonylamino)benzamide
CID 119639934
N-(2-hydroxypropyl)-N-methyl-2-(propylamino)benzamide
CID 55061041
2-[[2-(ethylsulfonylamino)benzoyl]amino]propanoic acid
CID 119225575
N-(2-phenylethyl)-2-(propylsulfonylamino)benzamide
CID 2448345
N-[(2R)-2-(ethylamino)propyl]-2-(propylsulfonylamino)benzamide;hydrochloride
CID 120650844
2-(ethylsulfonylamino)-N-(2-methylpropyl)benzamide
CID 47111066
3-[[2-(2-ethoxyethoxy)benzoyl]-methylamino]-2-methylpropanoic acid
CID 119227986

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[2-(propylsulfonylamino)benzoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[2-(propylsulfonylamino)benzoyl]amino]propanoic acid (CID 120524169) is 2-methyl-3-[methyl-[2-(propylsulfonylamino)benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[2-(propylsulfonylamino)benzoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[2-(propylsulfonylamino)benzoyl]amino]propanoic acid is CCCS(=O)(=O)Nc1ccccc1C(=O)N(C)CC(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-[2-(propylsulfonylamino)benzoyl]amino]propanoic acid?
The InChIKey is ZCHPAQOSJPOWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-4-9-23(21,22)16-13-8-6-5-7-12(13)14(18)17(3)10-11(2)15(19)20/h5-8,11,16H,4,9-10H2,1-3H3,(H,19,20).
What are the key properties of 2-methyl-3-[methyl-[2-(propylsulfonylamino)benzoyl]amino]propanoic acid?
2-methyl-3-[methyl-[2-(propylsulfonylamino)benzoyl]amino]propanoic acid has a molecular weight of 342.42 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[2-(propylsulfonylamino)benzoyl]amino]propanoic acid is sourced from PubChem (CID 120524169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).