methyl 2-[3-(benzenesulfonyl)propanoylamino]propanoate

C13H17NO5S — CID 60638125

IUPACmethyl 2-[3-(benzenesulfonyl)propanoylamino]propanoate
SMILESCOC(=O)C(C)NC(=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H17NO5S/c1-10(13(16)19-2)14-12(15)8-9-20(17,18)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,14,15)
InChIKeyLDRDEXZCSYGFIM-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.53
Rot. Bonds6

About methyl 2-[3-(benzenesulfonyl)propanoylamino]propanoate

methyl 2-[3-(benzenesulfonyl)propanoylamino]propanoate (PubChem CID 60638125) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is methyl 2-[3-(benzenesulfonyl)propanoylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[3-(benzenesulfonyl)propanoylamino]propanoate
PubChem CID60638125
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Namemethyl 2-[3-(benzenesulfonyl)propanoylamino]propanoate
SMILESCOC(=O)C(C)NC(=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H17NO5S/c1-10(13(16)19-2)14-12(15)8-9-20(17,18)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,14,15)
InChIKeyLDRDEXZCSYGFIM-UHFFFAOYSA-N
XLogP0.53
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[3-(benzenesulfonyl)propanoylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[3-(benzenesulfonyl)propanoylamino]-3-methylbutanoic acid
CID 79009473
2-[3-(benzenesulfonyl)propanoylamino]-3-methoxypropanoic acid
CID 81085149
methyl (2S)-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-3-phenylpropanoate
CID 9375743
3-(benzenesulfonyl)-N-benzhydrylpropanamide
CID 17310061
N-benzhydryl-3-(4-methoxyphenyl)sulfonylpropanamide
CID 4117512
3-(benzenesulfonyl)-N-(4-hydroxy-1-methoxybutan-2-yl)propanamide
CID 103851039
benzyl (2S)-2-[3-(benzenesulfonyl)propanoylamino]-4-methylpentanoate
CID 155703471
methyl (2R)-2-(3-phenoxypropanoylamino)propanoate
CID 113257886
N-(2-methyl-1-phenylpropyl)-3-(4-methylphenyl)sulfonylpropanamide
CID 18200681
N-(2-amino-2-oxoethyl)-3-(benzenesulfonyl)propanamide
CID 9295458
methyl 3-[3-(benzenesulfonyl)propanoylamino]propanoate
CID 60628934
3-(4-methylphenyl)sulfonyl-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 9164941

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(benzenesulfonyl)propanoylamino]propanoate?
The IUPAC name of methyl 2-[3-(benzenesulfonyl)propanoylamino]propanoate (CID 60638125) is methyl 2-[3-(benzenesulfonyl)propanoylamino]propanoate.
What is the SMILES notation for methyl 2-[3-(benzenesulfonyl)propanoylamino]propanoate?
The canonical SMILES for methyl 2-[3-(benzenesulfonyl)propanoylamino]propanoate is COC(=O)C(C)NC(=O)CCS(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-[3-(benzenesulfonyl)propanoylamino]propanoate?
The InChIKey is LDRDEXZCSYGFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-10(13(16)19-2)14-12(15)8-9-20(17,18)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,14,15).
What are the key properties of methyl 2-[3-(benzenesulfonyl)propanoylamino]propanoate?
methyl 2-[3-(benzenesulfonyl)propanoylamino]propanoate has a molecular weight of 299.35 g/mol, XLogP of 0.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(benzenesulfonyl)propanoylamino]propanoate is sourced from PubChem (CID 60638125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).