3-(2-methoxypropanoylamino)-5-methylsulfonylbenzoic acid

C12H15NO6S — CID 119257754

IUPAC3-(2-methoxypropanoylamino)-5-methylsulfonylbenzoic acid
SMILESCOC(C)C(=O)Nc1cc(C(=O)O)cc(S(C)(=O)=O)c1
InChIInChI=1S/C12H15NO6S/c1-7(19-2)11(14)13-9-4-8(12(15)16)5-10(6-9)20(3,17)18/h4-7H,1-3H3,(H,13,14)(H,15,16)
InChIKeyKHPGPUTUULPLOU-UHFFFAOYSA-N
MW301.32 g/mol
LogP0.76
Rot. Bonds5

About 3-(2-methoxypropanoylamino)-5-methylsulfonylbenzoic acid

3-(2-methoxypropanoylamino)-5-methylsulfonylbenzoic acid (PubChem CID 119257754) has the molecular formula C12H15NO6S and a molecular weight of 301.32 g/mol. Its IUPAC name is 3-(2-methoxypropanoylamino)-5-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-(2-methoxypropanoylamino)-5-methylsulfonylbenzoic acid
PubChem CID119257754
Molecular FormulaC12H15NO6S
Molecular Weight301.32 g/mol
Exact Mass301.06
IUPAC Name3-(2-methoxypropanoylamino)-5-methylsulfonylbenzoic acid
SMILESCOC(C)C(=O)Nc1cc(C(=O)O)cc(S(C)(=O)=O)c1
InChIInChI=1S/C12H15NO6S/c1-7(19-2)11(14)13-9-4-8(12(15)16)5-10(6-9)20(3,17)18/h4-7H,1-3H3,(H,13,14)(H,15,16)
InChIKeyKHPGPUTUULPLOU-UHFFFAOYSA-N
XLogP0.76
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-N-(4-methylsulfonylphenyl)propanamide
CID 47300837
3-methylsulfonyl-5-[2-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
CID 138044154
3-[(2-methyl-2-methylsulfonylpropanoyl)amino]-5-methylsulfonylbenzoic acid
CID 119257906
3-methylsulfonyl-5-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]benzoic acid
CID 119257722
3-[(3-methoxycyclobutanecarbonyl)amino]-5-methylsulfonylbenzoic acid
CID 154744948
3-(5-methoxypentanoylamino)-5-methylsulfonylbenzoic acid
CID 119257683
3-methylsulfonyl-5-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]benzoic acid
CID 119257679
3-[(3-hydroxy-4-phenylbutanoyl)amino]-5-methylsulfonylbenzoic acid
CID 167776993
3-(4-bromobutanoylamino)-5-methylsulfonylbenzoic acid
CID 91369398
5-[[(2S)-2-phenoxypropanoyl]amino]benzene-1,3-dicarboxylic acid
CID 878338
3-bromo-5-(2-methylsulfonylpropanoylamino)benzoic acid
CID 113421883
3-chloro-5-(2-methylsulfonylpropanoylamino)benzoic acid
CID 112700778

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxypropanoylamino)-5-methylsulfonylbenzoic acid?
The IUPAC name of 3-(2-methoxypropanoylamino)-5-methylsulfonylbenzoic acid (CID 119257754) is 3-(2-methoxypropanoylamino)-5-methylsulfonylbenzoic acid.
What is the SMILES notation for 3-(2-methoxypropanoylamino)-5-methylsulfonylbenzoic acid?
The canonical SMILES for 3-(2-methoxypropanoylamino)-5-methylsulfonylbenzoic acid is COC(C)C(=O)Nc1cc(C(=O)O)cc(S(C)(=O)=O)c1.
What is the InChIKey of 3-(2-methoxypropanoylamino)-5-methylsulfonylbenzoic acid?
The InChIKey is KHPGPUTUULPLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6S/c1-7(19-2)11(14)13-9-4-8(12(15)16)5-10(6-9)20(3,17)18/h4-7H,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 3-(2-methoxypropanoylamino)-5-methylsulfonylbenzoic acid?
3-(2-methoxypropanoylamino)-5-methylsulfonylbenzoic acid has a molecular weight of 301.32 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxypropanoylamino)-5-methylsulfonylbenzoic acid is sourced from PubChem (CID 119257754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).