3-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid

C15H20N2O5S — CID 119232881

IUPAC3-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)C1CCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H20N2O5S/c1-16(11-9-14(18)19)15(20)13-8-5-10-17(13)23(21,22)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3,(H,18,19)
InChIKeyRMDIZPHABTYEMW-UHFFFAOYSA-N
MW340.40 g/mol
LogP0.77
Rot. Bonds6

About 3-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid

3-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid (PubChem CID 119232881) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is 3-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid
PubChem CID119232881
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Name3-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)C1CCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H20N2O5S/c1-16(11-9-14(18)19)15(20)13-8-5-10-17(13)23(21,22)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3,(H,18,19)
InChIKeyRMDIZPHABTYEMW-UHFFFAOYSA-N
XLogP0.77
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(benzenesulfonyl)-N-[(4-bromophenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 112790162
methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805
(2S)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 31641558
(2S)-1-(benzenesulfonyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 165121500
(2S)-N-(2-cyanoethyl)-N-methyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 8779806
3-[methyl-[(2R)-1-propylsulfonylpiperidine-2-carbonyl]amino]propanoic acid
CID 97098894
1-(benzenesulfonyl)pyrrolidine-2-carbohydrazide
CID 555761
(2S)-1-(4-chlorophenyl)sulfonyl-N-methyl-N-phenylpyrrolidine-2-carboxamide
CID 2320261
1-(benzenesulfonyl)-N-[3-(dimethylamino)propyl]piperidine-2-carboxamide
CID 78781172
(2S)-1-(benzenesulfonyl)-N-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]piperidine-2-carboxamide
CID 143174221
(2S)-1-(benzenesulfonyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 30838799
(2S)-1-(benzenesulfonyl)-N-naphthalen-1-ylpyrrolidine-2-carboxamide
CID 992693

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid (CID 119232881) is 3-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)C1CCCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid?
The InChIKey is RMDIZPHABTYEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-16(11-9-14(18)19)15(20)13-8-5-10-17(13)23(21,22)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3,(H,18,19).
What are the key properties of 3-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid?
3-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid has a molecular weight of 340.40 g/mol, XLogP of 0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid is sourced from PubChem (CID 119232881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).