2-[3-(benzenesulfonyl)propanoyl-methylamino]propanoic acid

C13H17NO5S — CID 62627813

IUPAC2-[3-(benzenesulfonyl)propanoyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H17NO5S/c1-10(13(16)17)14(2)12(15)8-9-20(18,19)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,16,17)
InChIKeyUVSAAHAFUIUMPE-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.78
Rot. Bonds6

About 2-[3-(benzenesulfonyl)propanoyl-methylamino]propanoic acid

2-[3-(benzenesulfonyl)propanoyl-methylamino]propanoic acid (PubChem CID 62627813) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)propanoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)propanoyl-methylamino]propanoic acid
PubChem CID62627813
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name2-[3-(benzenesulfonyl)propanoyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H17NO5S/c1-10(13(16)17)14(2)12(15)8-9-20(18,19)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,16,17)
InChIKeyUVSAAHAFUIUMPE-UHFFFAOYSA-N
XLogP0.78
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-3-(4-methylphenyl)sulfonyl-N-(1-phenylethyl)propanamide
CID 78799694
2-[[2-(benzenesulfonamido)acetyl]-methylamino]propanoic acid
CID 62627987
2-[methyl(3-phenylpropanoyl)amino]propanoic acid
CID 62626349
2-[methyl(3-phenoxypropanoyl)amino]propanoic acid
CID 62626003
3-(benzenesulfonyl)-N-butyl-N-methylpropanamide
CID 110294976
2-[methyl-[2-(3-phenylpropylsulfonyl)acetyl]amino]propanoic acid
CID 119209215
(2R)-2-[3-(benzenesulfonyl)propanoylamino]-3-methylbutanoic acid
CID 79009473
3-(benzenesulfonyl)-N-ethyl-N-(2-hydroxyethyl)propanamide
CID 60740141
3-(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)-N-methylpropanamide
CID 110422910
2-[2-(4-bromophenyl)sulfonylethyl-methylamino]propanoic acid
CID 55096547
2-[methyl-[3-(4-methylsulfonylphenoxy)propanoyl]amino]propanoic acid
CID 119358763
2-[methyl-[3-(thiophen-2-ylsulfonylamino)propanoyl]amino]propanoic acid
CID 62626367

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonyl)propanoyl-methylamino]propanoic acid?
The IUPAC name of 2-[3-(benzenesulfonyl)propanoyl-methylamino]propanoic acid (CID 62627813) is 2-[3-(benzenesulfonyl)propanoyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[3-(benzenesulfonyl)propanoyl-methylamino]propanoic acid?
The canonical SMILES for 2-[3-(benzenesulfonyl)propanoyl-methylamino]propanoic acid is CC(C(=O)O)N(C)C(=O)CCS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[3-(benzenesulfonyl)propanoyl-methylamino]propanoic acid?
The InChIKey is UVSAAHAFUIUMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-10(13(16)17)14(2)12(15)8-9-20(18,19)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,16,17).
What are the key properties of 2-[3-(benzenesulfonyl)propanoyl-methylamino]propanoic acid?
2-[3-(benzenesulfonyl)propanoyl-methylamino]propanoic acid has a molecular weight of 299.35 g/mol, XLogP of 0.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfonyl)propanoyl-methylamino]propanoic acid is sourced from PubChem (CID 62627813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).