2-[carboxymethyl-(4-methylphenyl)sulfonylamino]acetic acid

C11H13NO6S — CID 780872

IUPAC2-[carboxymethyl-(4-methylphenyl)sulfonylamino]acetic acid
SMILESCc1ccc(S(=O)(=O)N(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C11H13NO6S/c1-8-2-4-9(5-3-8)19(17,18)12(6-10(13)14)7-11(15)16/h2-5H,6-7H2,1H3,(H,13,14)(H,15,16)
InChIKeySZXDVECDHDWSAU-UHFFFAOYSA-N
MW287.29 g/mol
LogP0.15
Rot. Bonds6

About 2-[carboxymethyl-(4-methylphenyl)sulfonylamino]acetic acid

2-[carboxymethyl-(4-methylphenyl)sulfonylamino]acetic acid (PubChem CID 780872) has the molecular formula C11H13NO6S and a molecular weight of 287.29 g/mol. Its IUPAC name is 2-[carboxymethyl-(4-methylphenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-(4-methylphenyl)sulfonylamino]acetic acid
PubChem CID780872
Molecular FormulaC11H13NO6S
Molecular Weight287.29 g/mol
Exact Mass287.05
IUPAC Name2-[carboxymethyl-(4-methylphenyl)sulfonylamino]acetic acid
SMILESCc1ccc(S(=O)(=O)N(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C11H13NO6S/c1-8-2-4-9(5-3-8)19(17,18)12(6-10(13)14)7-11(15)16/h2-5H,6-7H2,1H3,(H,13,14)(H,15,16)
InChIKeySZXDVECDHDWSAU-UHFFFAOYSA-N
XLogP0.15
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-((4-Methylphenyl)sulfonyl)glycine
CID 70653
Tosyl-D-Proline
CID 445504
3-(4-Methylbenzenesulfonamido)propanoic acid
CID 266802
(Biphenyl-4-sulfonylamino)-acetic acid
CID 893637
Ethyl 2-(4-methylphenylsulfonamido)acetate
CID 230685
1-(Toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid
CID 563461
Sarcosine, N-(p-tolylsulfonyl)-, ethyl ester
CID 95252
3-[4-(diethylsulfamoyl)phenyl]prop-2-enoic Acid
CID 2329631
3-(Toluene-4-Sulfonyl)-Thiazolidine-2-Carboxylic Acid
CID 3112776
2-(4-Methylbenzenesulfonamido)propanoic acid
CID 362747
2-[Prop-2-enyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetic acid
CID 4268030
[(4-Fluoro-benzenesulfonyl)-methyl-amino]-acetic acid
CID 362745

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-(4-methylphenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[carboxymethyl-(4-methylphenyl)sulfonylamino]acetic acid (CID 780872) is 2-[carboxymethyl-(4-methylphenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-(4-methylphenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-(4-methylphenyl)sulfonylamino]acetic acid is Cc1ccc(S(=O)(=O)N(CC(=O)O)CC(=O)O)cc1.
What is the InChIKey of 2-[carboxymethyl-(4-methylphenyl)sulfonylamino]acetic acid?
The InChIKey is SZXDVECDHDWSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6S/c1-8-2-4-9(5-3-8)19(17,18)12(6-10(13)14)7-11(15)16/h2-5H,6-7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[carboxymethyl-(4-methylphenyl)sulfonylamino]acetic acid?
2-[carboxymethyl-(4-methylphenyl)sulfonylamino]acetic acid has a molecular weight of 287.29 g/mol, XLogP of 0.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-(4-methylphenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 780872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).