[(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate

C25H24Cl2N2O6 — CID 134294462

About [(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate

[(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate (PubChem CID 134294462) has the molecular formula C25H24Cl2N2O6 and a molecular weight of 519.38 g/mol. Its IUPAC name is [(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate.

Molecular Properties

• Compound Name: [(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate
• PubChem CID: 134294462
• Molecular Formula: C25H24Cl2N2O6
• Molecular Weight: 519.38 g/mol
• Exact Mass: 518.10
• IUPAC Name: [(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate
• SMILES: COc1cc[n+]([O-])c(C(=O)N[C@@H](C)C(=O)O[C@@H](C)C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1O
• InChI: InChI=1S/C25H24Cl2N2O6/c1-14(28-24(31)22-23(30)20(34-3)12-13-29(22)33)25(32)35-15(2)21(16-4-8-18(26)9-5-16)17-6-10-19(27)11-7-17/h4-15,21,30H,1-3H3,(H,28,31)/t14-,15-/m0/s1
• InChIKey: HCZJNDQPDZZBFO-GJZGRUSLSA-N
• XLogP: 4.22
• TPSA: 111.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.38
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate?

The IUPAC name of [(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate (CID 134294462) is [(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate.

What is the SMILES notation for [(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate?

The canonical SMILES for [(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate is COc1cc[n+]([O-])c(C(=O)N[C@@H](C)C(=O)O[C@@H](C)C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1O.

What is the InChIKey of [(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate?

The InChIKey is HCZJNDQPDZZBFO-GJZGRUSLSA-N. The full InChI is InChI=1S/C25H24Cl2N2O6/c1-14(28-24(31)22-23(30)20(34-3)12-13-29(22)33)25(32)35-15(2)21(16-4-8-18(26)9-5-16)17-6-10-19(27)11-7-17/h4-15,21,30H,1-3H3,(H,28,31)/t14-,15-/m0/s1.

What are the key properties of [(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate?

[(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate has a molecular weight of 519.38 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate is sourced from PubChem (CID 134294462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).