4-ethylsulfanyl-2-[(4-methoxybenzoyl)amino]butanoic acid

C14H19NO4S — CID 108766775

IUPAC4-ethylsulfanyl-2-[(4-methoxybenzoyl)amino]butanoic acid
SMILESCCSCCC(NC(=O)c1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C14H19NO4S/c1-3-20-9-8-12(14(17)18)15-13(16)10-4-6-11(19-2)7-5-10/h4-7,12H,3,8-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyYXLCTEWUGSGGTI-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.02
Rot. Bonds8

About 4-ethylsulfanyl-2-[(4-methoxybenzoyl)amino]butanoic acid

4-ethylsulfanyl-2-[(4-methoxybenzoyl)amino]butanoic acid (PubChem CID 108766775) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-ethylsulfanyl-2-[(4-methoxybenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name4-ethylsulfanyl-2-[(4-methoxybenzoyl)amino]butanoic acid
PubChem CID108766775
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name4-ethylsulfanyl-2-[(4-methoxybenzoyl)amino]butanoic acid
SMILESCCSCCC(NC(=O)c1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C14H19NO4S/c1-3-20-9-8-12(14(17)18)15-13(16)10-4-6-11(19-2)7-5-10/h4-7,12H,3,8-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyYXLCTEWUGSGGTI-UHFFFAOYSA-N
XLogP2.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497560
(2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497555
4-ethylsulfanyl-2-[(4-phenylbenzoyl)amino]butanoic acid
CID 108766780
2-[(4-methoxybenzoyl)amino]pentanedioic acid
CID 23136259
5-methoxy-2-[(4-methoxybenzoyl)amino]pentanoic acid
CID 81077484
5-methoxy-2-[(4-methoxybenzoyl)amino]-5-oxopentanoic acid
CID 82780991
(2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoic acid
CID 54464551
(2S)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 7828591
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
3-(1H-imidazol-2-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid
CID 57004426
4-methoxy-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide
CID 40810651
(2S)-2-[(4-butoxybenzoyl)amino]pentanoic acid
CID 107564279

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-2-[(4-methoxybenzoyl)amino]butanoic acid?
The IUPAC name of 4-ethylsulfanyl-2-[(4-methoxybenzoyl)amino]butanoic acid (CID 108766775) is 4-ethylsulfanyl-2-[(4-methoxybenzoyl)amino]butanoic acid.
What is the SMILES notation for 4-ethylsulfanyl-2-[(4-methoxybenzoyl)amino]butanoic acid?
The canonical SMILES for 4-ethylsulfanyl-2-[(4-methoxybenzoyl)amino]butanoic acid is CCSCCC(NC(=O)c1ccc(OC)cc1)C(=O)O.
What is the InChIKey of 4-ethylsulfanyl-2-[(4-methoxybenzoyl)amino]butanoic acid?
The InChIKey is YXLCTEWUGSGGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-3-20-9-8-12(14(17)18)15-13(16)10-4-6-11(19-2)7-5-10/h4-7,12H,3,8-9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-ethylsulfanyl-2-[(4-methoxybenzoyl)amino]butanoic acid?
4-ethylsulfanyl-2-[(4-methoxybenzoyl)amino]butanoic acid has a molecular weight of 297.38 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-2-[(4-methoxybenzoyl)amino]butanoic acid is sourced from PubChem (CID 108766775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).