3-[2-[(4-butoxy-2-hydroxybenzoyl)amino]ethyldisulfanyl]propanoic acid

C16H23NO5S2 — CID 167771121

IUPAC3-[2-[(4-butoxy-2-hydroxybenzoyl)amino]ethyldisulfanyl]propanoic acid
SMILESCCCCOc1ccc(C(=O)NCCSSCCC(=O)O)c(O)c1
InChIInChI=1S/C16H23NO5S2/c1-2-3-8-22-12-4-5-13(14(18)11-12)16(21)17-7-10-24-23-9-6-15(19)20/h4-5,11,18H,2-3,6-10H2,1H3,(H,17,21)(H,19,20)
InChIKeyGLBXCGLTGQRJAU-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.16
Rot. Bonds12

About 3-[2-[(4-butoxy-2-hydroxybenzoyl)amino]ethyldisulfanyl]propanoic acid

3-[2-[(4-butoxy-2-hydroxybenzoyl)amino]ethyldisulfanyl]propanoic acid (PubChem CID 167771121) has the molecular formula C16H23NO5S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 3-[2-[(4-butoxy-2-hydroxybenzoyl)amino]ethyldisulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(4-butoxy-2-hydroxybenzoyl)amino]ethyldisulfanyl]propanoic acid
PubChem CID167771121
Molecular FormulaC16H23NO5S2
Molecular Weight373.50 g/mol
Exact Mass373.10
IUPAC Name3-[2-[(4-butoxy-2-hydroxybenzoyl)amino]ethyldisulfanyl]propanoic acid
SMILESCCCCOc1ccc(C(=O)NCCSSCCC(=O)O)c(O)c1
InChIInChI=1S/C16H23NO5S2/c1-2-3-8-22-12-4-5-13(14(18)11-12)16(21)17-7-10-24-23-9-6-15(19)20/h4-5,11,18H,2-3,6-10H2,1H3,(H,17,21)(H,19,20)
InChIKeyGLBXCGLTGQRJAU-UHFFFAOYSA-N
XLogP3.16
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-[(4-butoxy-2-hydroxybenzoyl)amino]ethyldisulfanyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-butoxy-N-[3-(diethylamino)propyl]-2-hydroxybenzamide
CID 559588
3-[2-[[2-(2-phenoxyethoxy)benzoyl]amino]ethyldisulfanyl]propanoic acid
CID 166422652
4-[(2,4-dihydroxybenzoyl)amino]butanoic acid
CID 16796144
2-hydroxy-4-methoxy-N-(3-propoxypropyl)benzamide
CID 82943037
2-hydroxy-4-methoxy-N-(3-methoxypropyl)benzamide
CID 43090058
2-hydroxy-4-methoxy-N-(4-methylsulfanylbutyl)benzamide
CID 113238429
N-(3-butoxypropyl)-4-fluoro-2-hydroxybenzamide
CID 103829628
4-ethoxy-N'-(4-ethoxy-2-hydroxybenzoyl)-2-hydroxybenzohydrazide
CID 20557201
4-[3-(4-carboxy-3-hydroxyphenoxy)propoxy]-2-hydroxybenzoic acid
CID 71341364
tridecyl 3-[(3-oxo-3-pentadecoxypropyl)-[2-[2-[[2,4,5-tris[2-[2-[bis(3-oxo-3-tetradecoxypropyl)amino]ethyldisulfanyl]ethylcarbamoyl]benzoyl]amino]ethyldisulfanyl]ethyl]amino]propanoate
CID 171467725
bis(4-butoxy-2-hydroxyphenyl)methanone;bis(2-hydroxy-4-propan-2-yloxyphenyl)methanone
CID 162086592
2-hydroxy-N-(3-hydroxypropyl)-4-methoxybenzamide
CID 43390117

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-butoxy-2-hydroxybenzoyl)amino]ethyldisulfanyl]propanoic acid?
The IUPAC name of 3-[2-[(4-butoxy-2-hydroxybenzoyl)amino]ethyldisulfanyl]propanoic acid (CID 167771121) is 3-[2-[(4-butoxy-2-hydroxybenzoyl)amino]ethyldisulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-[(4-butoxy-2-hydroxybenzoyl)amino]ethyldisulfanyl]propanoic acid?
The canonical SMILES for 3-[2-[(4-butoxy-2-hydroxybenzoyl)amino]ethyldisulfanyl]propanoic acid is CCCCOc1ccc(C(=O)NCCSSCCC(=O)O)c(O)c1.
What is the InChIKey of 3-[2-[(4-butoxy-2-hydroxybenzoyl)amino]ethyldisulfanyl]propanoic acid?
The InChIKey is GLBXCGLTGQRJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5S2/c1-2-3-8-22-12-4-5-13(14(18)11-12)16(21)17-7-10-24-23-9-6-15(19)20/h4-5,11,18H,2-3,6-10H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 3-[2-[(4-butoxy-2-hydroxybenzoyl)amino]ethyldisulfanyl]propanoic acid?
3-[2-[(4-butoxy-2-hydroxybenzoyl)amino]ethyldisulfanyl]propanoic acid has a molecular weight of 373.50 g/mol, XLogP of 3.16, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-butoxy-2-hydroxybenzoyl)amino]ethyldisulfanyl]propanoic acid is sourced from PubChem (CID 167771121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).