2-azaniumyl-3-(1H-imidazol-3-ium-5-yl)propanoate;(4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate

C24H34N4O9S — CID 140551543

About 2-azaniumyl-3-(1H-imidazol-3-ium-5-yl)propanoate;(4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate

2-azaniumyl-3-(1H-imidazol-3-ium-5-yl)propanoate;(4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate (PubChem CID 140551543) has the molecular formula C24H34N4O9S and a molecular weight of 554.62 g/mol. Its IUPAC name is 2-azaniumyl-3-(1H-imidazol-3-ium-5-yl)propanoate;(4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: 2-azaniumyl-3-(1H-imidazol-3-ium-5-yl)propanoate;(4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
• PubChem CID: 140551543
• Molecular Formula: C24H34N4O9S
• Molecular Weight: 554.62 g/mol
• Exact Mass: 554.20
• IUPAC Name: 2-azaniumyl-3-(1H-imidazol-3-ium-5-yl)propanoate;(4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
• SMILES: COCCOCCOCCOc1ccc(C2=N[C@@](C)(C(=O)[O-])CS2)c(O)c1.[NH3+]C(Cc1c[nH+]c[nH]1)C(=O)[O-]
• InChI: InChI=1S/C18H25NO7S.C6H9N3O2/c1-18(17(21)22)12-27-16(19-18)14-4-3-13(11-15(14)20)26-10-9-25-8-7-24-6-5-23-2;7-5(6(10)11)1-4-2-8-3-9-4/h3-4,11,20H,5-10,12H2,1-2H3,(H,21,22);2-3,5H,1,7H2,(H,8,9)(H,10,11)/t18-;/m1./s1
• InChIKey: HHXUDLANSIXEBC-GMUIIQOCSA-N
• XLogP: -2.82
• TPSA: 207.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.62
LogP ≤ 5	-2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-azaniumyl-3-(1H-imidazol-3-ium-5-yl)propanoate;(4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate?

The IUPAC name of 2-azaniumyl-3-(1H-imidazol-3-ium-5-yl)propanoate;(4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate (CID 140551543) is 2-azaniumyl-3-(1H-imidazol-3-ium-5-yl)propanoate;(4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate.

What is the SMILES notation for 2-azaniumyl-3-(1H-imidazol-3-ium-5-yl)propanoate;(4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate?

The canonical SMILES for 2-azaniumyl-3-(1H-imidazol-3-ium-5-yl)propanoate;(4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate is COCCOCCOCCOc1ccc(C2=N[C@@](C)(C(=O)[O-])CS2)c(O)c1.[NH3+]C(Cc1c[nH+]c[nH]1)C(=O)[O-].

What is the InChIKey of 2-azaniumyl-3-(1H-imidazol-3-ium-5-yl)propanoate;(4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate?

The InChIKey is HHXUDLANSIXEBC-GMUIIQOCSA-N. The full InChI is InChI=1S/C18H25NO7S.C6H9N3O2/c1-18(17(21)22)12-27-16(19-18)14-4-3-13(11-15(14)20)26-10-9-25-8-7-24-6-5-23-2;7-5(6(10)11)1-4-2-8-3-9-4/h3-4,11,20H,5-10,12H2,1-2H3,(H,21,22);2-3,5H,1,7H2,(H,8,9)(H,10,11)/t18-;/m1./s1.

What are the key properties of 2-azaniumyl-3-(1H-imidazol-3-ium-5-yl)propanoate;(4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate?

2-azaniumyl-3-(1H-imidazol-3-ium-5-yl)propanoate;(4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate has a molecular weight of 554.62 g/mol, XLogP of -2.82, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-azaniumyl-3-(1H-imidazol-3-ium-5-yl)propanoate;(4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 140551543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).