2-[(3-methoxycarbonylphenyl)methylsulfonyl-methylamino]acetic acid

C12H15NO6S — CID 43362298

IUPAC2-[(3-methoxycarbonylphenyl)methylsulfonyl-methylamino]acetic acid
SMILESCOC(=O)c1cccc(CS(=O)(=O)N(C)CC(=O)O)c1
InChIInChI=1S/C12H15NO6S/c1-13(7-11(14)15)20(17,18)8-9-4-3-5-10(6-9)12(16)19-2/h3-6H,7-8H2,1-2H3,(H,14,15)
InChIKeyMLDKNSCAUILTGV-UHFFFAOYSA-N
MW301.32 g/mol
LogP0.32
Rot. Bonds6

About 2-[(3-methoxycarbonylphenyl)methylsulfonyl-methylamino]acetic acid

2-[(3-methoxycarbonylphenyl)methylsulfonyl-methylamino]acetic acid (PubChem CID 43362298) has the molecular formula C12H15NO6S and a molecular weight of 301.32 g/mol. Its IUPAC name is 2-[(3-methoxycarbonylphenyl)methylsulfonyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-methoxycarbonylphenyl)methylsulfonyl-methylamino]acetic acid
PubChem CID43362298
Molecular FormulaC12H15NO6S
Molecular Weight301.32 g/mol
Exact Mass301.06
IUPAC Name2-[(3-methoxycarbonylphenyl)methylsulfonyl-methylamino]acetic acid
SMILESCOC(=O)c1cccc(CS(=O)(=O)N(C)CC(=O)O)c1
InChIInChI=1S/C12H15NO6S/c1-13(7-11(14)15)20(17,18)8-9-4-3-5-10(6-9)12(16)19-2/h3-6H,7-8H2,1-2H3,(H,14,15)
InChIKeyMLDKNSCAUILTGV-UHFFFAOYSA-N
XLogP0.32
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]methyl]benzoate
CID 79378388
sodium (3-methoxycarbonylphenyl)methanesulfonate
CID 112705013
methyl 3-(tert-butylsulfamoylmethyl)benzoate
CID 62065364
methyl 3-[[2-hydroxyethyl(prop-2-enyl)sulfamoyl]methyl]benzoate
CID 115754620
(2R)-3-hydroxy-2-[(3-methoxycarbonylphenyl)methylsulfonylamino]propanoic acid
CID 80755909
4-[[(2-methoxy-2-oxoethyl)-methylsulfamoyl]methyl]benzoic acid
CID 43362585
2-[(3-iodophenyl)methylsulfonyl-methylamino]acetate
CID 19837738
2-[ethyl-(3-methoxycarbonylphenyl)sulfonylamino]acetic acid
CID 61012663
methyl 3-(3-aminopropylsulfamoylmethyl)benzoate
CID 43605718
3-[[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]methyl]benzoic acid
CID 64511823
methyl 3-(acetamidomethyl)benzoate
CID 20717921
methyl 3-propylbenzoate
CID 12861009

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxycarbonylphenyl)methylsulfonyl-methylamino]acetic acid?
The IUPAC name of 2-[(3-methoxycarbonylphenyl)methylsulfonyl-methylamino]acetic acid (CID 43362298) is 2-[(3-methoxycarbonylphenyl)methylsulfonyl-methylamino]acetic acid.
What is the SMILES notation for 2-[(3-methoxycarbonylphenyl)methylsulfonyl-methylamino]acetic acid?
The canonical SMILES for 2-[(3-methoxycarbonylphenyl)methylsulfonyl-methylamino]acetic acid is COC(=O)c1cccc(CS(=O)(=O)N(C)CC(=O)O)c1.
What is the InChIKey of 2-[(3-methoxycarbonylphenyl)methylsulfonyl-methylamino]acetic acid?
The InChIKey is MLDKNSCAUILTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6S/c1-13(7-11(14)15)20(17,18)8-9-4-3-5-10(6-9)12(16)19-2/h3-6H,7-8H2,1-2H3,(H,14,15).
What are the key properties of 2-[(3-methoxycarbonylphenyl)methylsulfonyl-methylamino]acetic acid?
2-[(3-methoxycarbonylphenyl)methylsulfonyl-methylamino]acetic acid has a molecular weight of 301.32 g/mol, XLogP of 0.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxycarbonylphenyl)methylsulfonyl-methylamino]acetic acid is sourced from PubChem (CID 43362298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).