3-[(4-hydroxy-3-methoxyphenyl)methyl-methylsulfamoyl]propanoic acid

C12H17NO6S — CID 60951356

IUPAC3-[(4-hydroxy-3-methoxyphenyl)methyl-methylsulfamoyl]propanoic acid
SMILESCOc1cc(CN(C)S(=O)(=O)CCC(=O)O)ccc1O
InChIInChI=1S/C12H17NO6S/c1-13(20(17,18)6-5-12(15)16)8-9-3-4-10(14)11(7-9)19-2/h3-4,7,14H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyLNTUNTBIATUAIH-UHFFFAOYSA-N
MW303.34 g/mol
LogP0.64
Rot. Bonds7

About 3-[(4-hydroxy-3-methoxyphenyl)methyl-methylsulfamoyl]propanoic acid

3-[(4-hydroxy-3-methoxyphenyl)methyl-methylsulfamoyl]propanoic acid (PubChem CID 60951356) has the molecular formula C12H17NO6S and a molecular weight of 303.34 g/mol. Its IUPAC name is 3-[(4-hydroxy-3-methoxyphenyl)methyl-methylsulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[(4-hydroxy-3-methoxyphenyl)methyl-methylsulfamoyl]propanoic acid
PubChem CID60951356
Molecular FormulaC12H17NO6S
Molecular Weight303.34 g/mol
Exact Mass303.08
IUPAC Name3-[(4-hydroxy-3-methoxyphenyl)methyl-methylsulfamoyl]propanoic acid
SMILESCOc1cc(CN(C)S(=O)(=O)CCC(=O)O)ccc1O
InChIInChI=1S/C12H17NO6S/c1-13(20(17,18)6-5-12(15)16)8-9-3-4-10(14)11(7-9)19-2/h3-4,7,14H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyLNTUNTBIATUAIH-UHFFFAOYSA-N
XLogP0.64
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-methoxy-5-methylphenyl)methyl-methylsulfamoyl]propanoic acid
CID 43362202
butanedioic acid;4-(hydroxymethyl)-2-methoxyphenol
CID 174397560
8-(4-hydroxy-3-methoxyphenyl)octanoic acid
CID 25005890
2-(4-hydroxy-3-methoxyphenyl)acetic acid;hydrate
CID 141474134
3-[(4-hydroxy-3-methoxyphenyl)methyl-methylamino]-N-methylpropanamide
CID 103737026
N-[(4-hydroxy-3-methoxyphenyl)methyl]-N,2-dimethylpropanamide
CID 64592034
4-[(4-hydroxy-3-methoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992880
1-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-methylmethanesulfonamide
CID 55246405
2-methoxy-4-[[methyl(3,3,3-trifluoropropyl)amino]methyl]phenol
CID 79311898
2-[(4-hydroxy-3-methoxyphenyl)methylamino]-N,N-dimethylethanesulfonamide
CID 106335720
2-cyclopropyl-2-[(4-hydroxy-3-methoxyphenyl)methyl-methylamino]acetic acid
CID 136558066
4-[(3,4-dimethoxyphenyl)methyl-methylamino]butanoic acid
CID 39366066

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-3-methoxyphenyl)methyl-methylsulfamoyl]propanoic acid?
The IUPAC name of 3-[(4-hydroxy-3-methoxyphenyl)methyl-methylsulfamoyl]propanoic acid (CID 60951356) is 3-[(4-hydroxy-3-methoxyphenyl)methyl-methylsulfamoyl]propanoic acid.
What is the SMILES notation for 3-[(4-hydroxy-3-methoxyphenyl)methyl-methylsulfamoyl]propanoic acid?
The canonical SMILES for 3-[(4-hydroxy-3-methoxyphenyl)methyl-methylsulfamoyl]propanoic acid is COc1cc(CN(C)S(=O)(=O)CCC(=O)O)ccc1O.
What is the InChIKey of 3-[(4-hydroxy-3-methoxyphenyl)methyl-methylsulfamoyl]propanoic acid?
The InChIKey is LNTUNTBIATUAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6S/c1-13(20(17,18)6-5-12(15)16)8-9-3-4-10(14)11(7-9)19-2/h3-4,7,14H,5-6,8H2,1-2H3,(H,15,16).
What are the key properties of 3-[(4-hydroxy-3-methoxyphenyl)methyl-methylsulfamoyl]propanoic acid?
3-[(4-hydroxy-3-methoxyphenyl)methyl-methylsulfamoyl]propanoic acid has a molecular weight of 303.34 g/mol, XLogP of 0.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-3-methoxyphenyl)methyl-methylsulfamoyl]propanoic acid is sourced from PubChem (CID 60951356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).