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

C16H21NO8S — CID 108755110

IUPAC2-[(4-ethoxycarbonyloxybenzoyl)amino]-4-ethylsulfonylbutanoic acid
SMILESCCOC(=O)Oc1ccc(C(=O)NC(CCS(=O)(=O)CC)C(=O)O)cc1
InChIInChI=1S/C16H21NO8S/c1-3-24-16(21)25-12-7-5-11(6-8-12)14(18)17-13(15(19)20)9-10-26(22,23)4-2/h5-8,13H,3-4,9-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyOWQBOBLDKZHTIZ-UHFFFAOYSA-N
MW387.41 g/mol
LogP1.23
Rot. Bonds9

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

2-[(4-ethoxycarbonyloxybenzoyl)amino]-4-ethylsulfonylbutanoic acid (PubChem CID 108755110) has the molecular formula C16H21NO8S and a molecular weight of 387.41 g/mol. Its IUPAC name is 2-[(4-ethoxycarbonyloxybenzoyl)amino]-4-ethylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[(4-ethoxycarbonyloxybenzoyl)amino]-4-ethylsulfonylbutanoic acid
PubChem CID108755110
Molecular FormulaC16H21NO8S
Molecular Weight387.41 g/mol
Exact Mass387.10
IUPAC Name2-[(4-ethoxycarbonyloxybenzoyl)amino]-4-ethylsulfonylbutanoic acid
SMILESCCOC(=O)Oc1ccc(C(=O)NC(CCS(=O)(=O)CC)C(=O)O)cc1
InChIInChI=1S/C16H21NO8S/c1-3-24-16(21)25-12-7-5-11(6-8-12)14(18)17-13(15(19)20)9-10-26(22,23)4-2/h5-8,13H,3-4,9-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyOWQBOBLDKZHTIZ-UHFFFAOYSA-N
XLogP1.23
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

2-[(4-ethoxybenzoyl)amino]-4-ethylsulfonylbutanoic acid
CID 108755160
2-benzamido-4-ethylsulfonylbutanoic acid
CID 108731663
4-ethylsulfonyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 108755125
(2S)-2-[(4-ethoxybenzoyl)amino]hexanoic acid
CID 107144444
2-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]pentanoic acid
CID 120534623
(2S)-2-[(4-butoxybenzoyl)amino]pentanoic acid
CID 107564279
4-ethylsulfonyl-2-[(3-fluorobenzoyl)amino]butanoic acid
CID 108731666
(2S)-4-hydroxy-2-[(4-propoxybenzoyl)amino]butanoic acid
CID 107822214
(2R)-2-[(4-hydroxybenzoyl)amino]pentanoic acid
CID 107563370
(2S)-2-[(4-prop-2-enoxybenzoyl)amino]pentanoic acid
CID 107564291
(2R)-2-[[4-(aminomethyl)benzoyl]amino]pentanoic acid
CID 113342255
(2S)-2-[[4-(trifluoromethoxy)benzoyl]amino]hexanoic acid
CID 120614931

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxycarbonyloxybenzoyl)amino]-4-ethylsulfonylbutanoic acid?
The IUPAC name of 2-[(4-ethoxycarbonyloxybenzoyl)amino]-4-ethylsulfonylbutanoic acid (CID 108755110) is 2-[(4-ethoxycarbonyloxybenzoyl)amino]-4-ethylsulfonylbutanoic acid.
What is the SMILES notation for 2-[(4-ethoxycarbonyloxybenzoyl)amino]-4-ethylsulfonylbutanoic acid?
The canonical SMILES for 2-[(4-ethoxycarbonyloxybenzoyl)amino]-4-ethylsulfonylbutanoic acid is CCOC(=O)Oc1ccc(C(=O)NC(CCS(=O)(=O)CC)C(=O)O)cc1.
What is the InChIKey of 2-[(4-ethoxycarbonyloxybenzoyl)amino]-4-ethylsulfonylbutanoic acid?
The InChIKey is OWQBOBLDKZHTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO8S/c1-3-24-16(21)25-12-7-5-11(6-8-12)14(18)17-13(15(19)20)9-10-26(22,23)4-2/h5-8,13H,3-4,9-10H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(4-ethoxycarbonyloxybenzoyl)amino]-4-ethylsulfonylbutanoic acid?
2-[(4-ethoxycarbonyloxybenzoyl)amino]-4-ethylsulfonylbutanoic acid has a molecular weight of 387.41 g/mol, XLogP of 1.23, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxycarbonyloxybenzoyl)amino]-4-ethylsulfonylbutanoic acid is sourced from PubChem (CID 108755110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).