[(2S)-1,1-bis(4-chloro-3-fluorophenyl)propan-2-yl] (2S)-2-[(1,3-dihydroxy-4-methoxypyridin-1-ium-2-carbonyl)amino]propanoate

C25H23Cl2F2N2O6+ — CID 170226668

About [(2S)-1,1-bis(4-chloro-3-fluorophenyl)propan-2-yl] (2S)-2-[(1,3-dihydroxy-4-methoxypyridin-1-ium-2-carbonyl)amino]propanoate

[(2S)-1,1-bis(4-chloro-3-fluorophenyl)propan-2-yl] (2S)-2-[(1,3-dihydroxy-4-methoxypyridin-1-ium-2-carbonyl)amino]propanoate (PubChem CID 170226668) has the molecular formula C25H23Cl2F2N2O6+ and a molecular weight of 556.37 g/mol. Its IUPAC name is [(2S)-1,1-bis(4-chloro-3-fluorophenyl)propan-2-yl] (2S)-2-[(1,3-dihydroxy-4-methoxypyridin-1-ium-2-carbonyl)amino]propanoate.

Molecular Properties

• Compound Name: [(2S)-1,1-bis(4-chloro-3-fluorophenyl)propan-2-yl] (2S)-2-[(1,3-dihydroxy-4-methoxypyridin-1-ium-2-carbonyl)amino]propanoate
• PubChem CID: 170226668
• Molecular Formula: C25H23Cl2F2N2O6+
• Molecular Weight: 556.37 g/mol
• Exact Mass: 555.09
• IUPAC Name: [(2S)-1,1-bis(4-chloro-3-fluorophenyl)propan-2-yl] (2S)-2-[(1,3-dihydroxy-4-methoxypyridin-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)c(F)c2)c2ccc(Cl)c(F)c2)c1O
• InChI: InChI=1S/C25H22Cl2F2N2O6/c1-12(30-24(33)22-23(32)20(36-3)8-9-31(22)35)25(34)37-13(2)21(14-4-6-16(26)18(28)10-14)15-5-7-17(27)19(29)11-15/h4-13,21H,1-3H3,(H2-,30,32,33,35)/p+1/t12-,13-/m0/s1
• InChIKey: GQQQSNZUYZHUPL-STQMWFEESA-O
• XLogP: 4.39
• TPSA: 108.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.37
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', '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-chloro-3-fluorophenyl)propan-2-yl] (2S)-2-[(1,3-dihydroxy-4-methoxypyridin-1-ium-2-carbonyl)amino]propanoate?

The IUPAC name of [(2S)-1,1-bis(4-chloro-3-fluorophenyl)propan-2-yl] (2S)-2-[(1,3-dihydroxy-4-methoxypyridin-1-ium-2-carbonyl)amino]propanoate (CID 170226668) is [(2S)-1,1-bis(4-chloro-3-fluorophenyl)propan-2-yl] (2S)-2-[(1,3-dihydroxy-4-methoxypyridin-1-ium-2-carbonyl)amino]propanoate.

What is the SMILES notation for [(2S)-1,1-bis(4-chloro-3-fluorophenyl)propan-2-yl] (2S)-2-[(1,3-dihydroxy-4-methoxypyridin-1-ium-2-carbonyl)amino]propanoate?

The canonical SMILES for [(2S)-1,1-bis(4-chloro-3-fluorophenyl)propan-2-yl] (2S)-2-[(1,3-dihydroxy-4-methoxypyridin-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)c(F)c2)c2ccc(Cl)c(F)c2)c1O.

What is the InChIKey of [(2S)-1,1-bis(4-chloro-3-fluorophenyl)propan-2-yl] (2S)-2-[(1,3-dihydroxy-4-methoxypyridin-1-ium-2-carbonyl)amino]propanoate?

The InChIKey is GQQQSNZUYZHUPL-STQMWFEESA-O. The full InChI is InChI=1S/C25H22Cl2F2N2O6/c1-12(30-24(33)22-23(32)20(36-3)8-9-31(22)35)25(34)37-13(2)21(14-4-6-16(26)18(28)10-14)15-5-7-17(27)19(29)11-15/h4-13,21H,1-3H3,(H2-,30,32,33,35)/p+1/t12-,13-/m0/s1.

What are the key properties of [(2S)-1,1-bis(4-chloro-3-fluorophenyl)propan-2-yl] (2S)-2-[(1,3-dihydroxy-4-methoxypyridin-1-ium-2-carbonyl)amino]propanoate?

[(2S)-1,1-bis(4-chloro-3-fluorophenyl)propan-2-yl] (2S)-2-[(1,3-dihydroxy-4-methoxypyridin-1-ium-2-carbonyl)amino]propanoate has a molecular weight of 556.37 g/mol, XLogP of 4.39, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1,1-bis(4-chloro-3-fluorophenyl)propan-2-yl] (2S)-2-[(1,3-dihydroxy-4-methoxypyridin-1-ium-2-carbonyl)amino]propanoate is sourced from PubChem (CID 170226668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).