2-[methyl-[2-(4-methylsulfonylanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride

C13H19ClN2O5S — CID 119913063

IUPAC2-[methyl-[2-(4-methylsulfonylanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride
SMILESCC(C(=O)O)N(C)CC(=O)Nc1ccc(S(C)(=O)=O)cc1.Cl
InChIInChI=1S/C13H18N2O5S.ClH/c1-9(13(17)18)15(2)8-12(16)14-10-4-6-11(7-5-10)21(3,19)20;/h4-7,9H,8H2,1-3H3,(H,14,16)(H,17,18);1H
InChIKeyVBLBDHGOZNPWCO-UHFFFAOYSA-N
MW350.82 g/mol
LogP0.86
Rot. Bonds6

About 2-[methyl-[2-(4-methylsulfonylanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride

2-[methyl-[2-(4-methylsulfonylanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride (PubChem CID 119913063) has the molecular formula C13H19ClN2O5S and a molecular weight of 350.82 g/mol. Its IUPAC name is 2-[methyl-[2-(4-methylsulfonylanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[methyl-[2-(4-methylsulfonylanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride
PubChem CID119913063
Molecular FormulaC13H19ClN2O5S
Molecular Weight350.82 g/mol
Exact Mass350.07
IUPAC Name2-[methyl-[2-(4-methylsulfonylanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride
SMILESCC(C(=O)O)N(C)CC(=O)Nc1ccc(S(C)(=O)=O)cc1.Cl
InChIInChI=1S/C13H18N2O5S.ClH/c1-9(13(17)18)15(2)8-12(16)14-10-4-6-11(7-5-10)21(3,19)20;/h4-7,9H,8H2,1-3H3,(H,14,16)(H,17,18);1H
InChIKeyVBLBDHGOZNPWCO-UHFFFAOYSA-N
XLogP0.86
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.82
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]propanoic acid;hydrochloride
CID 119912479
N-(4-methylsulfonylphenyl)-2-[methyl(1-thiophen-2-ylethyl)amino]acetamide
CID 18127362
2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119913099
2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119912469
2-[3-(4-acetamidophenyl)sulfonylpropyl-methylamino]propanoic acid;hydrochloride
CID 119913515
2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119912902
2-[[2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119913394
2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119913197
2-[[2-[2-(difluoromethylsulfonyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119912795
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]acetamide
CID 46551619
5-(4-methylsulfonylanilino)-5-oxopentanoic acid
CID 43397158
2-[(3-anilino-3-oxopropyl)-methylamino]propanoic acid
CID 62637248

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-(4-methylsulfonylanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride?
The IUPAC name of 2-[methyl-[2-(4-methylsulfonylanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride (CID 119913063) is 2-[methyl-[2-(4-methylsulfonylanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride.
What is the SMILES notation for 2-[methyl-[2-(4-methylsulfonylanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride?
The canonical SMILES for 2-[methyl-[2-(4-methylsulfonylanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride is CC(C(=O)O)N(C)CC(=O)Nc1ccc(S(C)(=O)=O)cc1.Cl.
What is the InChIKey of 2-[methyl-[2-(4-methylsulfonylanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride?
The InChIKey is VBLBDHGOZNPWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S.ClH/c1-9(13(17)18)15(2)8-12(16)14-10-4-6-11(7-5-10)21(3,19)20;/h4-7,9H,8H2,1-3H3,(H,14,16)(H,17,18);1H.
What are the key properties of 2-[methyl-[2-(4-methylsulfonylanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride?
2-[methyl-[2-(4-methylsulfonylanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride has a molecular weight of 350.82 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-(4-methylsulfonylanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride is sourced from PubChem (CID 119913063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).