2-benzyl-3-[2-(diethylamino)ethylsulfonyl]propanoic acid

C16H25NO4S — CID 15296673

IUPAC2-benzyl-3-[2-(diethylamino)ethylsulfonyl]propanoic acid
SMILESCCN(CC)CCS(=O)(=O)CC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H25NO4S/c1-3-17(4-2)10-11-22(20,21)13-15(16(18)19)12-14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,18,19)
InChIKeyNISACDTZEZGVNM-UHFFFAOYSA-N
MW327.45 g/mol
LogP1.69
Rot. Bonds10

About 2-benzyl-3-[2-(diethylamino)ethylsulfonyl]propanoic acid

2-benzyl-3-[2-(diethylamino)ethylsulfonyl]propanoic acid (PubChem CID 15296673) has the molecular formula C16H25NO4S and a molecular weight of 327.45 g/mol. Its IUPAC name is 2-benzyl-3-[2-(diethylamino)ethylsulfonyl]propanoic acid.

Molecular Properties

Compound Name2-benzyl-3-[2-(diethylamino)ethylsulfonyl]propanoic acid
PubChem CID15296673
Molecular FormulaC16H25NO4S
Molecular Weight327.45 g/mol
Exact Mass327.15
IUPAC Name2-benzyl-3-[2-(diethylamino)ethylsulfonyl]propanoic acid
SMILESCCN(CC)CCS(=O)(=O)CC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H25NO4S/c1-3-17(4-2)10-11-22(20,21)13-15(16(18)19)12-14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,18,19)
InChIKeyNISACDTZEZGVNM-UHFFFAOYSA-N
XLogP1.69
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 24834681
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(2R)-2-benzyl-3-cyclopentylsulfonylpropanoic acid
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2-heptylsulfonyl-3-phenylpropanoic acid
CID 60793032
2-benzyl-4-methylpentanoic acid
CID 15416243
2-[[4-(diethylaminomethyl)phenyl]methyl]pentanoic acid
CID 84752883
(2S)-2-(diethylaminomethylamino)-3-phenylpropanoic acid
CID 67664656
(2S)-2-benzyl-3-cyclohexylsulfonylpropanoic acid
CID 67853712
azane;2-benzyl-3-hydroxypropanoic acid
CID 70116076
2-benzyl-3-iodopropanoic acid
CID 1542
2-benzyl-3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanoic acid
CID 119233408

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[2-(diethylamino)ethylsulfonyl]propanoic acid?
The IUPAC name of 2-benzyl-3-[2-(diethylamino)ethylsulfonyl]propanoic acid (CID 15296673) is 2-benzyl-3-[2-(diethylamino)ethylsulfonyl]propanoic acid.
What is the SMILES notation for 2-benzyl-3-[2-(diethylamino)ethylsulfonyl]propanoic acid?
The canonical SMILES for 2-benzyl-3-[2-(diethylamino)ethylsulfonyl]propanoic acid is CCN(CC)CCS(=O)(=O)CC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-3-[2-(diethylamino)ethylsulfonyl]propanoic acid?
The InChIKey is NISACDTZEZGVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4S/c1-3-17(4-2)10-11-22(20,21)13-15(16(18)19)12-14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,18,19).
What are the key properties of 2-benzyl-3-[2-(diethylamino)ethylsulfonyl]propanoic acid?
2-benzyl-3-[2-(diethylamino)ethylsulfonyl]propanoic acid has a molecular weight of 327.45 g/mol, XLogP of 1.69, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[2-(diethylamino)ethylsulfonyl]propanoic acid is sourced from PubChem (CID 15296673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).