2-methyl-3-(N-methyl-4-methylsulfonylanilino)propanoic acid

C12H17NO4S — CID 55007680

IUPAC2-methyl-3-(N-methyl-4-methylsulfonylanilino)propanoic acid
SMILESCC(CN(C)c1ccc(S(C)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C12H17NO4S/c1-9(12(14)15)8-13(2)10-4-6-11(7-5-10)18(3,16)17/h4-7,9H,8H2,1-3H3,(H,14,15)
InChIKeyMZQIAANABULGGG-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.25
Rot. Bonds5

About 2-methyl-3-(N-methyl-4-methylsulfonylanilino)propanoic acid

2-methyl-3-(N-methyl-4-methylsulfonylanilino)propanoic acid (PubChem CID 55007680) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-methyl-3-(N-methyl-4-methylsulfonylanilino)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(N-methyl-4-methylsulfonylanilino)propanoic acid
PubChem CID55007680
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name2-methyl-3-(N-methyl-4-methylsulfonylanilino)propanoic acid
SMILESCC(CN(C)c1ccc(S(C)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C12H17NO4S/c1-9(12(14)15)8-13(2)10-4-6-11(7-5-10)18(3,16)17/h4-7,9H,8H2,1-3H3,(H,14,15)
InChIKeyMZQIAANABULGGG-UHFFFAOYSA-N
XLogP1.25
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-methyl-3-(N-methylanilino)propanoic acid
CID 94253745
(2R)-2-methyl-3-(N-methylanilino)propanoic acid
CID 94253746
2-methyl-3-[methyl-[5-(4-methylsulfonylphenoxy)pentanoyl]amino]propanoic acid
CID 122111798
2-[methyl-(4-methylsulfonylphenyl)sulfonylamino]propanoic acid
CID 62626412
3-[(4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 20691478
3-methyl-4-(N-methylanilino)butan-2-one
CID 174632669
2-methyl-3-[methyl-[(6-methylsulfonyl-3-pyridinyl)sulfonyl]amino]propanoic acid
CID 120660361
2-(N-methyl-4-methylsulfonylanilino)acetonitrile
CID 115130886
N'-methyl-N-(2-methylpropyl)-N'-(4-methylsulfonylphenyl)ethane-1,2-diamine
CID 62593739
2-methyl-3-[methyl-[2-(N-methylanilino)ethyl]amino]propanoic acid
CID 122120299
N-methyl-N-(2-methylpropyl)-4-methylsulfonylbenzamide
CID 134058555
2-(4-ethylsulfonyl-N-methylanilino)propanoic acid
CID 62637934

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(N-methyl-4-methylsulfonylanilino)propanoic acid?
The IUPAC name of 2-methyl-3-(N-methyl-4-methylsulfonylanilino)propanoic acid (CID 55007680) is 2-methyl-3-(N-methyl-4-methylsulfonylanilino)propanoic acid.
What is the SMILES notation for 2-methyl-3-(N-methyl-4-methylsulfonylanilino)propanoic acid?
The canonical SMILES for 2-methyl-3-(N-methyl-4-methylsulfonylanilino)propanoic acid is CC(CN(C)c1ccc(S(C)(=O)=O)cc1)C(=O)O.
What is the InChIKey of 2-methyl-3-(N-methyl-4-methylsulfonylanilino)propanoic acid?
The InChIKey is MZQIAANABULGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-9(12(14)15)8-13(2)10-4-6-11(7-5-10)18(3,16)17/h4-7,9H,8H2,1-3H3,(H,14,15).
What are the key properties of 2-methyl-3-(N-methyl-4-methylsulfonylanilino)propanoic acid?
2-methyl-3-(N-methyl-4-methylsulfonylanilino)propanoic acid has a molecular weight of 271.34 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(N-methyl-4-methylsulfonylanilino)propanoic acid is sourced from PubChem (CID 55007680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).