3-[(3-methoxycarbonylphenyl)sulfonylamino]propanoic acid

C11H13NO6S — CID 43093020

IUPAC3-[(3-methoxycarbonylphenyl)sulfonylamino]propanoic acid
SMILESCOC(=O)c1cccc(S(=O)(=O)NCCC(=O)O)c1
InChIInChI=1S/C11H13NO6S/c1-18-11(15)8-3-2-4-9(7-8)19(16,17)12-6-5-10(13)14/h2-4,7,12H,5-6H2,1H3,(H,13,14)
InChIKeyHHALBUUYNZQESA-UHFFFAOYSA-N
MW287.29 g/mol
LogP0.23
Rot. Bonds6

About 3-[(3-methoxycarbonylphenyl)sulfonylamino]propanoic acid

3-[(3-methoxycarbonylphenyl)sulfonylamino]propanoic acid (PubChem CID 43093020) has the molecular formula C11H13NO6S and a molecular weight of 287.29 g/mol. Its IUPAC name is 3-[(3-methoxycarbonylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-methoxycarbonylphenyl)sulfonylamino]propanoic acid
PubChem CID43093020
Molecular FormulaC11H13NO6S
Molecular Weight287.29 g/mol
Exact Mass287.05
IUPAC Name3-[(3-methoxycarbonylphenyl)sulfonylamino]propanoic acid
SMILESCOC(=O)c1cccc(S(=O)(=O)NCCC(=O)O)c1
InChIInChI=1S/C11H13NO6S/c1-18-11(15)8-3-2-4-9(7-8)19(16,17)12-6-5-10(13)14/h2-4,7,12H,5-6H2,1H3,(H,13,14)
InChIKeyHHALBUUYNZQESA-UHFFFAOYSA-N
XLogP0.23
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[(E)-pent-3-enyl]sulfamoyl]benzoate
CID 115628671
methyl 3-[3-(methylamino)propylsulfamoyl]benzoate
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(2S)-2-hydroxy-4-[(3-methoxycarbonylphenyl)sulfonylamino]butanoic acid
CID 104933997
methyl 3-(2-phenoxyethylsulfamoyl)benzoate
CID 35609145
methyl 3-(3-hydroxybutylsulfamoyl)benzoate
CID 64913335
methyl 3-[2-(N-methylanilino)ethylsulfamoyl]benzoate
CID 94612911
methyl 3-(prop-2-enylsulfamoyl)benzoate
CID 60624016
methyl 3-(2-methylprop-2-enylsulfamoyl)benzoate
CID 114616574
sodium methyl 3-[(3-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate
CID 21124986
methyl 3-[2-(2-methoxyphenoxy)ethylsulfamoyl]benzoate
CID 100552162
methyl 3-[2-(3-methoxyphenoxy)ethylsulfamoyl]benzoate
CID 34111692
methyl 3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]benzoate
CID 31701712

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxycarbonylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[(3-methoxycarbonylphenyl)sulfonylamino]propanoic acid (CID 43093020) is 3-[(3-methoxycarbonylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[(3-methoxycarbonylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[(3-methoxycarbonylphenyl)sulfonylamino]propanoic acid is COC(=O)c1cccc(S(=O)(=O)NCCC(=O)O)c1.
What is the InChIKey of 3-[(3-methoxycarbonylphenyl)sulfonylamino]propanoic acid?
The InChIKey is HHALBUUYNZQESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6S/c1-18-11(15)8-3-2-4-9(7-8)19(16,17)12-6-5-10(13)14/h2-4,7,12H,5-6H2,1H3,(H,13,14).
What are the key properties of 3-[(3-methoxycarbonylphenyl)sulfonylamino]propanoic acid?
3-[(3-methoxycarbonylphenyl)sulfonylamino]propanoic acid has a molecular weight of 287.29 g/mol, XLogP of 0.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxycarbonylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 43093020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).