3-[2-[(2-methyl-3-phenylimidazole-4-carbonyl)amino]ethyldisulfanyl]propanoic acid

C16H19N3O3S2 — CID 166422358

IUPAC3-[2-[(2-methyl-3-phenylimidazole-4-carbonyl)amino]ethyldisulfanyl]propanoic acid
SMILESCc1ncc(C(=O)NCCSSCCC(=O)O)n1-c1ccccc1
InChIInChI=1S/C16H19N3O3S2/c1-12-18-11-14(19(12)13-5-3-2-4-6-13)16(22)17-8-10-24-23-9-7-15(20)21/h2-6,11H,7-10H2,1H3,(H,17,22)(H,20,21)
InChIKeyGCJOSXUABLWWIY-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.77
Rot. Bonds9

About 3-[2-[(2-methyl-3-phenylimidazole-4-carbonyl)amino]ethyldisulfanyl]propanoic acid

3-[2-[(2-methyl-3-phenylimidazole-4-carbonyl)amino]ethyldisulfanyl]propanoic acid (PubChem CID 166422358) has the molecular formula C16H19N3O3S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 3-[2-[(2-methyl-3-phenylimidazole-4-carbonyl)amino]ethyldisulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(2-methyl-3-phenylimidazole-4-carbonyl)amino]ethyldisulfanyl]propanoic acid
PubChem CID166422358
Molecular FormulaC16H19N3O3S2
Molecular Weight365.48 g/mol
Exact Mass365.09
IUPAC Name3-[2-[(2-methyl-3-phenylimidazole-4-carbonyl)amino]ethyldisulfanyl]propanoic acid
SMILESCc1ncc(C(=O)NCCSSCCC(=O)O)n1-c1ccccc1
InChIInChI=1S/C16H19N3O3S2/c1-12-18-11-14(19(12)13-5-3-2-4-6-13)16(22)17-8-10-24-23-9-7-15(20)21/h2-6,11H,7-10H2,1H3,(H,17,22)(H,20,21)
InChIKeyGCJOSXUABLWWIY-UHFFFAOYSA-N
XLogP2.77
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[3-oxo-3-(pyridin-4-ylamino)propyl]-3-phenylimidazole-4-carboxamide
CID 75375595
ethyl 2-methyl-3-phenylimidazole-4-carboxylate
CID 134397442
3-[2-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid
CID 155969519
N-butan-2-yl-2-methylsulfanyl-3-phenylimidazole-4-carboxamide
CID 46813286
3-[2-[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166422389
3-[2-[(2-pyridin-3-yl-1,3-thiazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid
CID 167987437
N-[2-[(2-fluorobenzoyl)amino]ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 55973799
3-[2-[[2-(2-phenoxyethoxy)benzoyl]amino]ethyldisulfanyl]propanoic acid
CID 166422652
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-phenylimidazole-4-carboxamide
CID 27708220
3-[2-[3-(5-phenyl-1,3-oxazol-2-yl)propanoylamino]ethyldisulfanyl]propanoic acid
CID 166422727
N-(4-amino-3,4-dioxo-1-thiophen-3-ylbutan-2-yl)-2-methyl-3-phenylimidazole-4-carboxamide
CID 149276444
3-[2-[(6-methyl-2-propan-2-ylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid
CID 166425048

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-methyl-3-phenylimidazole-4-carbonyl)amino]ethyldisulfanyl]propanoic acid?
The IUPAC name of 3-[2-[(2-methyl-3-phenylimidazole-4-carbonyl)amino]ethyldisulfanyl]propanoic acid (CID 166422358) is 3-[2-[(2-methyl-3-phenylimidazole-4-carbonyl)amino]ethyldisulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-[(2-methyl-3-phenylimidazole-4-carbonyl)amino]ethyldisulfanyl]propanoic acid?
The canonical SMILES for 3-[2-[(2-methyl-3-phenylimidazole-4-carbonyl)amino]ethyldisulfanyl]propanoic acid is Cc1ncc(C(=O)NCCSSCCC(=O)O)n1-c1ccccc1.
What is the InChIKey of 3-[2-[(2-methyl-3-phenylimidazole-4-carbonyl)amino]ethyldisulfanyl]propanoic acid?
The InChIKey is GCJOSXUABLWWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S2/c1-12-18-11-14(19(12)13-5-3-2-4-6-13)16(22)17-8-10-24-23-9-7-15(20)21/h2-6,11H,7-10H2,1H3,(H,17,22)(H,20,21).
What are the key properties of 3-[2-[(2-methyl-3-phenylimidazole-4-carbonyl)amino]ethyldisulfanyl]propanoic acid?
3-[2-[(2-methyl-3-phenylimidazole-4-carbonyl)amino]ethyldisulfanyl]propanoic acid has a molecular weight of 365.48 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-methyl-3-phenylimidazole-4-carbonyl)amino]ethyldisulfanyl]propanoic acid is sourced from PubChem (CID 166422358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).