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

C13H17NO5S — CID 60988960

IUPAC3-[3-(benzenesulfonyl)propanoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H17NO5S/c1-14(9-7-13(16)17)12(15)8-10-20(18,19)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,16,17)
InChIKeySHRQNXMFFGFIKF-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.78
Rot. Bonds7

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

3-[3-(benzenesulfonyl)propanoyl-methylamino]propanoic acid (PubChem CID 60988960) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-[3-(benzenesulfonyl)propanoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(benzenesulfonyl)propanoyl-methylamino]propanoic acid
PubChem CID60988960
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name3-[3-(benzenesulfonyl)propanoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H17NO5S/c1-14(9-7-13(16)17)12(15)8-10-20(18,19)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,16,17)
InChIKeySHRQNXMFFGFIKF-UHFFFAOYSA-N
XLogP0.78
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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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Frequently Asked Questions

What is the IUPAC name of 3-[3-(benzenesulfonyl)propanoyl-methylamino]propanoic acid?
The IUPAC name of 3-[3-(benzenesulfonyl)propanoyl-methylamino]propanoic acid (CID 60988960) is 3-[3-(benzenesulfonyl)propanoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[3-(benzenesulfonyl)propanoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[3-(benzenesulfonyl)propanoyl-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)CCS(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[3-(benzenesulfonyl)propanoyl-methylamino]propanoic acid?
The InChIKey is SHRQNXMFFGFIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-14(9-7-13(16)17)12(15)8-10-20(18,19)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,16,17).
What are the key properties of 3-[3-(benzenesulfonyl)propanoyl-methylamino]propanoic acid?
3-[3-(benzenesulfonyl)propanoyl-methylamino]propanoic acid has a molecular weight of 299.35 g/mol, XLogP of 0.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(benzenesulfonyl)propanoyl-methylamino]propanoic acid is sourced from PubChem (CID 60988960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).