2-[[3-(methanesulfonamido)-4-methylbenzoyl]amino]propanoic acid

C12H16N2O5S — CID 119225437

IUPAC2-[[3-(methanesulfonamido)-4-methylbenzoyl]amino]propanoic acid
SMILESCc1ccc(C(=O)NC(C)C(=O)O)cc1NS(C)(=O)=O
InChIInChI=1S/C12H16N2O5S/c1-7-4-5-9(6-10(7)14-20(3,18)19)11(15)13-8(2)12(16)17/h4-6,8,14H,1-3H3,(H,13,15)(H,16,17)
InChIKeyJZJAXHBAODXZGR-UHFFFAOYSA-N
MW300.34 g/mol
LogP0.57
Rot. Bonds5

About 2-[[3-(methanesulfonamido)-4-methylbenzoyl]amino]propanoic acid

2-[[3-(methanesulfonamido)-4-methylbenzoyl]amino]propanoic acid (PubChem CID 119225437) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 2-[[3-(methanesulfonamido)-4-methylbenzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[3-(methanesulfonamido)-4-methylbenzoyl]amino]propanoic acid
PubChem CID119225437
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name2-[[3-(methanesulfonamido)-4-methylbenzoyl]amino]propanoic acid
SMILESCc1ccc(C(=O)NC(C)C(=O)O)cc1NS(C)(=O)=O
InChIInChI=1S/C12H16N2O5S/c1-7-4-5-9(6-10(7)14-20(3,18)19)11(15)13-8(2)12(16)17/h4-6,8,14H,1-3H3,(H,13,15)(H,16,17)
InChIKeyJZJAXHBAODXZGR-UHFFFAOYSA-N
XLogP0.57
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(methanesulfonamido)-4-methyl-N-[(1R)-1-(4-propan-2-ylphenyl)ethyl]benzamide
CID 36614257
3-(methanesulfonamido)-N-[(2R)-1-methoxypropan-2-yl]-4-methylbenzamide
CID 41448762
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-3-(methanesulfonamido)-4-methylbenzamide
CID 32567523
2-[(3-hydroxy-4-methylbenzoyl)amino]propanoic acid
CID 16778253
4-(methanesulfonamido)-3-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 100566256
(2R)-2-[(4-amino-3-methylbenzoyl)amino]propanoic acid
CID 78972566
2-[[4-(1-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid
CID 4130949
(2R)-2-[[4-[[(1R)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
CID 40571784
N-[1-(2,4-dimethylphenyl)propyl]-3-(methanesulfonamido)-4-methylbenzamide
CID 132656308
N-(3,4-dimethylphenyl)-3-(methanesulfonamido)-4-methylbenzamide
CID 41454864
N-(5-chloro-2-methylphenyl)-3-(methanesulfonamido)-4-methylbenzamide
CID 41453282
N-[(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-3-(methanesulfonamido)-4-methylbenzamide
CID 99845628

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(methanesulfonamido)-4-methylbenzoyl]amino]propanoic acid?
The IUPAC name of 2-[[3-(methanesulfonamido)-4-methylbenzoyl]amino]propanoic acid (CID 119225437) is 2-[[3-(methanesulfonamido)-4-methylbenzoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[3-(methanesulfonamido)-4-methylbenzoyl]amino]propanoic acid?
The canonical SMILES for 2-[[3-(methanesulfonamido)-4-methylbenzoyl]amino]propanoic acid is Cc1ccc(C(=O)NC(C)C(=O)O)cc1NS(C)(=O)=O.
What is the InChIKey of 2-[[3-(methanesulfonamido)-4-methylbenzoyl]amino]propanoic acid?
The InChIKey is JZJAXHBAODXZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-7-4-5-9(6-10(7)14-20(3,18)19)11(15)13-8(2)12(16)17/h4-6,8,14H,1-3H3,(H,13,15)(H,16,17).
What are the key properties of 2-[[3-(methanesulfonamido)-4-methylbenzoyl]amino]propanoic acid?
2-[[3-(methanesulfonamido)-4-methylbenzoyl]amino]propanoic acid has a molecular weight of 300.34 g/mol, XLogP of 0.57, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(methanesulfonamido)-4-methylbenzoyl]amino]propanoic acid is sourced from PubChem (CID 119225437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).