2-[(4-ethoxybenzoyl)amino]-4-ethylsulfonylbutanoic acid

C15H21NO6S — CID 108755160

IUPAC2-[(4-ethoxybenzoyl)amino]-4-ethylsulfonylbutanoic acid
SMILESCCOc1ccc(C(=O)NC(CCS(=O)(=O)CC)C(=O)O)cc1
InChIInChI=1S/C15H21NO6S/c1-3-22-12-7-5-11(6-8-12)14(17)16-13(15(18)19)9-10-23(20,21)4-2/h5-8,13H,3-4,9-10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyFRWQXOQNBCQDFN-UHFFFAOYSA-N
MW343.40 g/mol
LogP1.09
Rot. Bonds9

About 2-[(4-ethoxybenzoyl)amino]-4-ethylsulfonylbutanoic acid

2-[(4-ethoxybenzoyl)amino]-4-ethylsulfonylbutanoic acid (PubChem CID 108755160) has the molecular formula C15H21NO6S and a molecular weight of 343.40 g/mol. Its IUPAC name is 2-[(4-ethoxybenzoyl)amino]-4-ethylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[(4-ethoxybenzoyl)amino]-4-ethylsulfonylbutanoic acid
PubChem CID108755160
Molecular FormulaC15H21NO6S
Molecular Weight343.40 g/mol
Exact Mass343.11
IUPAC Name2-[(4-ethoxybenzoyl)amino]-4-ethylsulfonylbutanoic acid
SMILESCCOc1ccc(C(=O)NC(CCS(=O)(=O)CC)C(=O)O)cc1
InChIInChI=1S/C15H21NO6S/c1-3-22-12-7-5-11(6-8-12)14(17)16-13(15(18)19)9-10-23(20,21)4-2/h5-8,13H,3-4,9-10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyFRWQXOQNBCQDFN-UHFFFAOYSA-N
XLogP1.09
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(4-ethoxybenzoyl)amino]hexanoic acid
CID 107144444
2-[(4-ethoxycarbonyloxybenzoyl)amino]-4-ethylsulfonylbutanoic acid
CID 108755110
2-benzamido-4-ethylsulfonylbutanoic acid
CID 108731663
(2S)-2-[(4-butoxybenzoyl)amino]pentanoic acid
CID 107564279
2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-ethylsulfonylbutanoic acid
CID 108755203
4-ethylsulfonyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 108755125
(2S)-4-hydroxy-2-[(4-propoxybenzoyl)amino]butanoic acid
CID 107822214
(2S)-2-[(4-prop-2-enoxybenzoyl)amino]pentanoic acid
CID 107564291
2-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]pentanoic acid
CID 120534623
4-ethylsulfonyl-2-[(3-fluorobenzoyl)amino]butanoic acid
CID 108731666
4-ethoxy-N-(4-hydroxybutan-2-yl)benzamide
CID 81042787
(2R)-2-[(4-hydroxybenzoyl)amino]pentanoic acid
CID 107563370

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxybenzoyl)amino]-4-ethylsulfonylbutanoic acid?
The IUPAC name of 2-[(4-ethoxybenzoyl)amino]-4-ethylsulfonylbutanoic acid (CID 108755160) is 2-[(4-ethoxybenzoyl)amino]-4-ethylsulfonylbutanoic acid.
What is the SMILES notation for 2-[(4-ethoxybenzoyl)amino]-4-ethylsulfonylbutanoic acid?
The canonical SMILES for 2-[(4-ethoxybenzoyl)amino]-4-ethylsulfonylbutanoic acid is CCOc1ccc(C(=O)NC(CCS(=O)(=O)CC)C(=O)O)cc1.
What is the InChIKey of 2-[(4-ethoxybenzoyl)amino]-4-ethylsulfonylbutanoic acid?
The InChIKey is FRWQXOQNBCQDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO6S/c1-3-22-12-7-5-11(6-8-12)14(17)16-13(15(18)19)9-10-23(20,21)4-2/h5-8,13H,3-4,9-10H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(4-ethoxybenzoyl)amino]-4-ethylsulfonylbutanoic acid?
2-[(4-ethoxybenzoyl)amino]-4-ethylsulfonylbutanoic acid has a molecular weight of 343.40 g/mol, XLogP of 1.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxybenzoyl)amino]-4-ethylsulfonylbutanoic acid is sourced from PubChem (CID 108755160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).