2-[(2-methylphenyl)methyl-methylsulfonylamino]propanoic acid

C12H17NO4S — CID 82045184

IUPAC2-[(2-methylphenyl)methyl-methylsulfonylamino]propanoic acid
SMILESCc1ccccc1CN(C(C)C(=O)O)S(C)(=O)=O
InChIInChI=1S/C12H17NO4S/c1-9-6-4-5-7-11(9)8-13(18(3,16)17)10(2)12(14)15/h4-7,10H,8H2,1-3H3,(H,14,15)
InChIKeyHYVWARVZUHQHQQ-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.23
Rot. Bonds5

About 2-[(2-methylphenyl)methyl-methylsulfonylamino]propanoic acid

2-[(2-methylphenyl)methyl-methylsulfonylamino]propanoic acid (PubChem CID 82045184) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methyl-methylsulfonylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2-methylphenyl)methyl-methylsulfonylamino]propanoic acid
PubChem CID82045184
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name2-[(2-methylphenyl)methyl-methylsulfonylamino]propanoic acid
SMILESCc1ccccc1CN(C(C)C(=O)O)S(C)(=O)=O
InChIInChI=1S/C12H17NO4S/c1-9-6-4-5-7-11(9)8-13(18(3,16)17)10(2)12(14)15/h4-7,10H,8H2,1-3H3,(H,14,15)
InChIKeyHYVWARVZUHQHQQ-UHFFFAOYSA-N
XLogP1.23
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-chlorophenyl)methyl-methylsulfonylamino]propanoic acid
CID 23645754
2-[methyl-[(2-methylphenyl)methyl]amino]propanoic acid
CID 61412127
2-[methyl-[2-(2-methylphenyl)acetyl]amino]propanoic acid
CID 62627248
2-[benzenesulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid
CID 23645760
2-[(2-chlorophenyl)methyl-(dimethylsulfamoyl)amino]propanoic acid
CID 23645759
(2R)-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125049503
2-[methyl-[[2-(2-methylphenyl)phenyl]methyl]amino]propanoic acid
CID 122036926
2-[acetyl-[(2-methylphenyl)methyl]amino]-3-methylbutanoic acid
CID 82045020
(2S)-2-[methyl-[(2-methylphenyl)methyl]amino]-N-phenylpropanamide
CID 8516653
(2R)-2-[(2-methylphenyl)methyl]-3-[[(2R)-2-methylsulfonylpropanoyl]amino]propanoic acid
CID 97324622
2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132675976
N,N-diethyl-2-[(2-methylphenyl)methyl-methylsulfonylamino]acetamide
CID 113150541

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methyl-methylsulfonylamino]propanoic acid?
The IUPAC name of 2-[(2-methylphenyl)methyl-methylsulfonylamino]propanoic acid (CID 82045184) is 2-[(2-methylphenyl)methyl-methylsulfonylamino]propanoic acid.
What is the SMILES notation for 2-[(2-methylphenyl)methyl-methylsulfonylamino]propanoic acid?
The canonical SMILES for 2-[(2-methylphenyl)methyl-methylsulfonylamino]propanoic acid is Cc1ccccc1CN(C(C)C(=O)O)S(C)(=O)=O.
What is the InChIKey of 2-[(2-methylphenyl)methyl-methylsulfonylamino]propanoic acid?
The InChIKey is HYVWARVZUHQHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-9-6-4-5-7-11(9)8-13(18(3,16)17)10(2)12(14)15/h4-7,10H,8H2,1-3H3,(H,14,15).
What are the key properties of 2-[(2-methylphenyl)methyl-methylsulfonylamino]propanoic acid?
2-[(2-methylphenyl)methyl-methylsulfonylamino]propanoic acid has a molecular weight of 271.34 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methyl-methylsulfonylamino]propanoic acid is sourced from PubChem (CID 82045184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).