3-[(2-propylsulfonylbenzoyl)amino]propanoic acid

C13H17NO5S — CID 119177464

IUPAC3-[(2-propylsulfonylbenzoyl)amino]propanoic acid
SMILESCCCS(=O)(=O)c1ccccc1C(=O)NCCC(=O)O
InChIInChI=1S/C13H17NO5S/c1-2-9-20(18,19)11-6-4-3-5-10(11)13(17)14-8-7-12(15)16/h3-6H,2,7-9H2,1H3,(H,14,17)(H,15,16)
InChIKeyWMQSRBAZRIHVHX-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.07
Rot. Bonds7

About 3-[(2-propylsulfonylbenzoyl)amino]propanoic acid

3-[(2-propylsulfonylbenzoyl)amino]propanoic acid (PubChem CID 119177464) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-[(2-propylsulfonylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2-propylsulfonylbenzoyl)amino]propanoic acid
PubChem CID119177464
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name3-[(2-propylsulfonylbenzoyl)amino]propanoic acid
SMILESCCCS(=O)(=O)c1ccccc1C(=O)NCCC(=O)O
InChIInChI=1S/C13H17NO5S/c1-2-9-20(18,19)11-6-4-3-5-10(11)13(17)14-8-7-12(15)16/h3-6H,2,7-9H2,1H3,(H,14,17)(H,15,16)
InChIKeyWMQSRBAZRIHVHX-UHFFFAOYSA-N
XLogP1.07
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-propylsulfonylbenzoyl)amino]acetic acid
CID 119171610
N-[2-(ethylamino)ethyl]-2-propylsulfonylbenzamide;hydrochloride
CID 119507988
N-(3-methylbutyl)-2-propylsulfonylbenzamide
CID 17224899
N-(3-aminobutyl)-2-propylsulfonylbenzamide
CID 119498167
N-[3-(dimethylamino)propyl]-2-propylsulfonylbenzamide
CID 17224742
2,2-dimethyl-3-[(2-propylsulfonylbenzoyl)amino]propanoic acid
CID 119250169
N-(cyanomethyl)-2-propylsulfonylbenzamide
CID 17224796
N-(2-amino-2-methylpropyl)-2-propylsulfonylbenzamide;hydrochloride
CID 119629136
3-[[2-(propylamino)benzoyl]amino]propanoic acid
CID 63107977
2-[(2-propylsulfonylbenzoyl)amino]butanoic acid
CID 119224038
N-(3-amino-2-methylpropyl)-2-propylsulfonylbenzamide
CID 119995898
2-ethylsulfonyl-N-heptylbenzamide
CID 46779028

Frequently Asked Questions

What is the IUPAC name of 3-[(2-propylsulfonylbenzoyl)amino]propanoic acid?
The IUPAC name of 3-[(2-propylsulfonylbenzoyl)amino]propanoic acid (CID 119177464) is 3-[(2-propylsulfonylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[(2-propylsulfonylbenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[(2-propylsulfonylbenzoyl)amino]propanoic acid is CCCS(=O)(=O)c1ccccc1C(=O)NCCC(=O)O.
What is the InChIKey of 3-[(2-propylsulfonylbenzoyl)amino]propanoic acid?
The InChIKey is WMQSRBAZRIHVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-2-9-20(18,19)11-6-4-3-5-10(11)13(17)14-8-7-12(15)16/h3-6H,2,7-9H2,1H3,(H,14,17)(H,15,16).
What are the key properties of 3-[(2-propylsulfonylbenzoyl)amino]propanoic acid?
3-[(2-propylsulfonylbenzoyl)amino]propanoic acid has a molecular weight of 299.35 g/mol, XLogP of 1.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-propylsulfonylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 119177464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).