3-[4-[(2-methoxy-5-methylsulfonylbenzoyl)amino]phenyl]-2-methylpropanoic acid

C19H21NO6S — CID 120690055

IUPAC3-[4-[(2-methoxy-5-methylsulfonylbenzoyl)amino]phenyl]-2-methylpropanoic acid
SMILESCOc1ccc(S(C)(=O)=O)cc1C(=O)Nc1ccc(CC(C)C(=O)O)cc1
InChIInChI=1S/C19H21NO6S/c1-12(19(22)23)10-13-4-6-14(7-5-13)20-18(21)16-11-15(27(3,24)25)8-9-17(16)26-2/h4-9,11-12H,10H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyZVQAXRINGRUXCI-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.61
Rot. Bonds7

About 3-[4-[(2-methoxy-5-methylsulfonylbenzoyl)amino]phenyl]-2-methylpropanoic acid

3-[4-[(2-methoxy-5-methylsulfonylbenzoyl)amino]phenyl]-2-methylpropanoic acid (PubChem CID 120690055) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is 3-[4-[(2-methoxy-5-methylsulfonylbenzoyl)amino]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[(2-methoxy-5-methylsulfonylbenzoyl)amino]phenyl]-2-methylpropanoic acid
PubChem CID120690055
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC Name3-[4-[(2-methoxy-5-methylsulfonylbenzoyl)amino]phenyl]-2-methylpropanoic acid
SMILESCOc1ccc(S(C)(=O)=O)cc1C(=O)Nc1ccc(CC(C)C(=O)O)cc1
InChIInChI=1S/C19H21NO6S/c1-12(19(22)23)10-13-4-6-14(7-5-13)20-18(21)16-11-15(27(3,24)25)8-9-17(16)26-2/h4-9,11-12H,10H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyZVQAXRINGRUXCI-UHFFFAOYSA-N
XLogP2.61
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-methoxy-5-methylsulfonylbenzoyl)amino]-3-methylpentanoic acid
CID 120686652
2-[[(2-methoxy-5-methylsulfonylbenzoyl)amino]methyl]-4-methylpentanoic acid
CID 120688038
5-[(2S)-3-amino-2-methyl-3-oxopropyl]sulfonyl-N-(4-fluorophenyl)-2-methoxybenzamide
CID 157454354
2-methyl-3-[4-[(5-methylsulfonylthiophene-3-carbonyl)amino]phenyl]propanoic acid
CID 120690029
2-methyl-3-[4-[(2-propan-2-ylsulfonylbenzoyl)amino]phenyl]propanoic acid
CID 120541350
5-(diethylsulfamoyl)-2-methoxy-N-phenylbenzamide
CID 19257737
N-(4-bromophenyl)-2-methoxy-5-sulfamoylbenzamide
CID 7964867
1-[(2-methoxy-5-methylsulfonylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120684633
3-[4-[[2-(2,6-dimethoxyphenyl)acetyl]amino]phenyl]-2-methylpropanoic acid
CID 120540927
N-(3-chloro-4-methoxyphenyl)-2-methoxy-5-sulfamoylbenzamide
CID 7479079
5-(ethylsulfamoyl)-N-(4-fluorophenyl)-2-methoxybenzamide
CID 19257861
5-(diethylsulfamoyl)-N-[4-(dimethylsulfamoyl)phenyl]-2-methoxybenzamide
CID 19257781

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-methoxy-5-methylsulfonylbenzoyl)amino]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[(2-methoxy-5-methylsulfonylbenzoyl)amino]phenyl]-2-methylpropanoic acid (CID 120690055) is 3-[4-[(2-methoxy-5-methylsulfonylbenzoyl)amino]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[(2-methoxy-5-methylsulfonylbenzoyl)amino]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[(2-methoxy-5-methylsulfonylbenzoyl)amino]phenyl]-2-methylpropanoic acid is COc1ccc(S(C)(=O)=O)cc1C(=O)Nc1ccc(CC(C)C(=O)O)cc1.
What is the InChIKey of 3-[4-[(2-methoxy-5-methylsulfonylbenzoyl)amino]phenyl]-2-methylpropanoic acid?
The InChIKey is ZVQAXRINGRUXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6S/c1-12(19(22)23)10-13-4-6-14(7-5-13)20-18(21)16-11-15(27(3,24)25)8-9-17(16)26-2/h4-9,11-12H,10H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 3-[4-[(2-methoxy-5-methylsulfonylbenzoyl)amino]phenyl]-2-methylpropanoic acid?
3-[4-[(2-methoxy-5-methylsulfonylbenzoyl)amino]phenyl]-2-methylpropanoic acid has a molecular weight of 391.45 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-methoxy-5-methylsulfonylbenzoyl)amino]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 120690055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).