3-[(4-cyclopentylsulfonylbenzoyl)-methylamino]propanoic acid

C16H21NO5S — CID 119362869

IUPAC3-[(4-cyclopentylsulfonylbenzoyl)-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1ccc(S(=O)(=O)C2CCCC2)cc1
InChIInChI=1S/C16H21NO5S/c1-17(11-10-15(18)19)16(20)12-6-8-14(9-7-12)23(21,22)13-4-2-3-5-13/h6-9,13H,2-5,10-11H2,1H3,(H,18,19)
InChIKeyINSCXORKDPGUOJ-UHFFFAOYSA-N
MW339.41 g/mol
LogP1.95
Rot. Bonds6

About 3-[(4-cyclopentylsulfonylbenzoyl)-methylamino]propanoic acid

3-[(4-cyclopentylsulfonylbenzoyl)-methylamino]propanoic acid (PubChem CID 119362869) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is 3-[(4-cyclopentylsulfonylbenzoyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-cyclopentylsulfonylbenzoyl)-methylamino]propanoic acid
PubChem CID119362869
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Name3-[(4-cyclopentylsulfonylbenzoyl)-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1ccc(S(=O)(=O)C2CCCC2)cc1
InChIInChI=1S/C16H21NO5S/c1-17(11-10-15(18)19)16(20)12-6-8-14(9-7-12)23(21,22)13-4-2-3-5-13/h6-9,13H,2-5,10-11H2,1H3,(H,18,19)
InChIKeyINSCXORKDPGUOJ-UHFFFAOYSA-N
XLogP1.95
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-cyclopentylsulfonylphenyl)carbamoyl-methylamino]propanoic acid
CID 122075899
N-(3-amino-4-methylpentyl)-4-cyclopentylsulfonyl-N-methylbenzamide;hydrochloride
CID 119659238
4-cycloheptylsulfonylbenzoic acid
CID 82925823
4-cyclopentylsulfonyl-N-(2-hydroxyethyl)-N-(2-phenylethyl)benzamide
CID 86943568
3-[(4-ethylbenzoyl)-methylamino]propanoic acid
CID 60989059
4-cyclopentylsulfonyl-N-[3-(hydroxymethyl)phenyl]-N-methylbenzamide
CID 91651646
3-[methyl-(4-methylsulfanylbenzoyl)amino]propanoic acid
CID 60989458
3-[[4-[(dimethylamino)methyl]benzoyl]-methylamino]propanoic acid
CID 60989210
N-[2-(4-cyclopentylsulfonylphenyl)ethyl]-2-methylpropanamide
CID 110790732
methyl N-[2-(4-cyclopentylsulfonylphenyl)ethyl]carbamate
CID 110790737
N-(4-cyclopentylsulfonylphenyl)butanamide
CID 110778666
N-(1-amino-2-methylpropan-2-yl)-4-cyclopentylsulfonylbenzamide
CID 119523127

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyclopentylsulfonylbenzoyl)-methylamino]propanoic acid?
The IUPAC name of 3-[(4-cyclopentylsulfonylbenzoyl)-methylamino]propanoic acid (CID 119362869) is 3-[(4-cyclopentylsulfonylbenzoyl)-methylamino]propanoic acid.
What is the SMILES notation for 3-[(4-cyclopentylsulfonylbenzoyl)-methylamino]propanoic acid?
The canonical SMILES for 3-[(4-cyclopentylsulfonylbenzoyl)-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)c1ccc(S(=O)(=O)C2CCCC2)cc1.
What is the InChIKey of 3-[(4-cyclopentylsulfonylbenzoyl)-methylamino]propanoic acid?
The InChIKey is INSCXORKDPGUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-17(11-10-15(18)19)16(20)12-6-8-14(9-7-12)23(21,22)13-4-2-3-5-13/h6-9,13H,2-5,10-11H2,1H3,(H,18,19).
What are the key properties of 3-[(4-cyclopentylsulfonylbenzoyl)-methylamino]propanoic acid?
3-[(4-cyclopentylsulfonylbenzoyl)-methylamino]propanoic acid has a molecular weight of 339.41 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyclopentylsulfonylbenzoyl)-methylamino]propanoic acid is sourced from PubChem (CID 119362869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).