3-[benzenesulfonyl(3-hydroxypropyl)amino]-2-methylpropanoic acid

C13H19NO5S — CID 82326496

IUPAC3-[benzenesulfonyl(3-hydroxypropyl)amino]-2-methylpropanoic acid
SMILESCC(CN(CCCO)S(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C13H19NO5S/c1-11(13(16)17)10-14(8-5-9-15)20(18,19)12-6-3-2-4-7-12/h2-4,6-7,11,15H,5,8-10H2,1H3,(H,16,17)
InChIKeyZYSCMYAOOCVQRO-UHFFFAOYSA-N
MW301.36 g/mol
LogP0.78
Rot. Bonds8

About 3-[benzenesulfonyl(3-hydroxypropyl)amino]-2-methylpropanoic acid

3-[benzenesulfonyl(3-hydroxypropyl)amino]-2-methylpropanoic acid (PubChem CID 82326496) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 3-[benzenesulfonyl(3-hydroxypropyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[benzenesulfonyl(3-hydroxypropyl)amino]-2-methylpropanoic acid
PubChem CID82326496
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name3-[benzenesulfonyl(3-hydroxypropyl)amino]-2-methylpropanoic acid
SMILESCC(CN(CCCO)S(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C13H19NO5S/c1-11(13(16)17)10-14(8-5-9-15)20(18,19)12-6-3-2-4-7-12/h2-4,6-7,11,15H,5,8-10H2,1H3,(H,16,17)
InChIKeyZYSCMYAOOCVQRO-UHFFFAOYSA-N
XLogP0.78
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-[(4-methylphenyl)sulfonyl-propylamino]propanoic acid
CID 82326517
3-[benzenesulfonyl(2-methylpropyl)amino]propylcarbamic acid
CID 142959686
N-[(2S)-2-hydroxypropyl]-N-propylbenzenesulfonamide
CID 59164206
3-[butylsulfonyl(3-hydroxypropyl)amino]-2-methylpropanoic acid
CID 82326460
(2S)-12-[benzenesulfonyl(methyl)amino]-2-methyldodecanoic acid
CID 15319363
N-(3-hydroxypropyl)-4-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 146526103
N-[3-[benzyl(hydroxy)amino]propyl]-N-(2-methylpropyl)benzenesulfonamide
CID 10317422
3-[benzenesulfonyl(2-hydroxyethyl)amino]propanoic acid
CID 82326480
N-(3-hydroxypropyl)-N-[3-[3-hydroxypropyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide
CID 14386909
3-[benzenesulfonyl-[2-[benzenesulfonyl(2-carboxyethyl)amino]ethyl]amino]propanoic acid
CID 21496766
N-benzyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 668951
3-[(4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 20691478

Frequently Asked Questions

What is the IUPAC name of 3-[benzenesulfonyl(3-hydroxypropyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[benzenesulfonyl(3-hydroxypropyl)amino]-2-methylpropanoic acid (CID 82326496) is 3-[benzenesulfonyl(3-hydroxypropyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[benzenesulfonyl(3-hydroxypropyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[benzenesulfonyl(3-hydroxypropyl)amino]-2-methylpropanoic acid is CC(CN(CCCO)S(=O)(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 3-[benzenesulfonyl(3-hydroxypropyl)amino]-2-methylpropanoic acid?
The InChIKey is ZYSCMYAOOCVQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-11(13(16)17)10-14(8-5-9-15)20(18,19)12-6-3-2-4-7-12/h2-4,6-7,11,15H,5,8-10H2,1H3,(H,16,17).
What are the key properties of 3-[benzenesulfonyl(3-hydroxypropyl)amino]-2-methylpropanoic acid?
3-[benzenesulfonyl(3-hydroxypropyl)amino]-2-methylpropanoic acid has a molecular weight of 301.36 g/mol, XLogP of 0.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzenesulfonyl(3-hydroxypropyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82326496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).