2-benzamido-4-ethylsulfonylbutanoic acid

C13H17NO5S — CID 108731663

IUPAC2-benzamido-4-ethylsulfonylbutanoic acid
SMILESCCS(=O)(=O)CCC(NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO5S/c1-2-20(18,19)9-8-11(13(16)17)14-12(15)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyNLEFBBPOQQZWGG-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.69
Rot. Bonds7

About 2-benzamido-4-ethylsulfonylbutanoic acid

2-benzamido-4-ethylsulfonylbutanoic acid (PubChem CID 108731663) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-benzamido-4-ethylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-benzamido-4-ethylsulfonylbutanoic acid
PubChem CID108731663
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name2-benzamido-4-ethylsulfonylbutanoic acid
SMILESCCS(=O)(=O)CCC(NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO5S/c1-2-20(18,19)9-8-11(13(16)17)14-12(15)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyNLEFBBPOQQZWGG-UHFFFAOYSA-N
XLogP0.69
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 ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethylsulfonyl-2-[(3-fluorobenzoyl)amino]butanoic acid
CID 108731666
2-[(4-ethoxybenzoyl)amino]-4-ethylsulfonylbutanoic acid
CID 108755160
4-ethylsulfonyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 108755125
2-(6-benzamidohexanoylamino)-4-ethylsulfonylbutanoic acid
CID 108731627
(2R)-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 126627406
2-[(4-ethoxycarbonyloxybenzoyl)amino]-4-ethylsulfonylbutanoic acid
CID 108755110
(2S)-2-benzamido-4-phenylbutanoic acid
CID 22824842
(2S)-2-[(4-benzamidobenzoyl)amino]hexanoic acid
CID 120614965
(2S)-2-benzamido-5-methoxy-5-oxopentanoic acid
CID 10923432
(2R)-2-[(4-hydroxybenzoyl)amino]pentanoic acid
CID 107563370
2-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]pentanoic acid
CID 120534623
2-[[4-(phenylcarbamoyl)benzoyl]amino]hexanoic acid
CID 120537960

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-4-ethylsulfonylbutanoic acid?
The IUPAC name of 2-benzamido-4-ethylsulfonylbutanoic acid (CID 108731663) is 2-benzamido-4-ethylsulfonylbutanoic acid.
What is the SMILES notation for 2-benzamido-4-ethylsulfonylbutanoic acid?
The canonical SMILES for 2-benzamido-4-ethylsulfonylbutanoic acid is CCS(=O)(=O)CCC(NC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 2-benzamido-4-ethylsulfonylbutanoic acid?
The InChIKey is NLEFBBPOQQZWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-2-20(18,19)9-8-11(13(16)17)14-12(15)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-benzamido-4-ethylsulfonylbutanoic acid?
2-benzamido-4-ethylsulfonylbutanoic acid has a molecular weight of 299.35 g/mol, XLogP of 0.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-4-ethylsulfonylbutanoic acid is sourced from PubChem (CID 108731663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).