disodium bis((2S)-1-[(2S)-2-[[oxo(phenyl)phosphaniumyl]amino]propanoyl]pyrrolidine-2-carboxylate)

C28H34N4Na2O8P2+2 — CID 22819193

About disodium bis((2S)-1-[(2S)-2-[[oxo(phenyl)phosphaniumyl]amino]propanoyl]pyrrolidine-2-carboxylate)

disodium bis((2S)-1-[(2S)-2-[[oxo(phenyl)phosphaniumyl]amino]propanoyl]pyrrolidine-2-carboxylate) (PubChem CID 22819193) has the molecular formula C28H34N4Na2O8P2+2 and a molecular weight of 662.53 g/mol. Its IUPAC name is disodium bis((2S)-1-[(2S)-2-[[oxo(phenyl)phosphaniumyl]amino]propanoyl]pyrrolidine-2-carboxylate).

Molecular Properties

• Compound Name: disodium bis((2S)-1-[(2S)-2-[[oxo(phenyl)phosphaniumyl]amino]propanoyl]pyrrolidine-2-carboxylate)
• PubChem CID: 22819193
• Molecular Formula: C28H34N4Na2O8P2+2
• Molecular Weight: 662.53 g/mol
• Exact Mass: 662.16
• IUPAC Name: disodium bis((2S)-1-[(2S)-2-[[oxo(phenyl)phosphaniumyl]amino]propanoyl]pyrrolidine-2-carboxylate)
• SMILES: C[C@H](N[P+](=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)[O-].C[C@H](N[P+](=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/2C14H17N2O4P.2Na/c2*1-10(15-21(20)11-6-3-2-4-7-11)13(17)16-9-5-8-12(16)14(18)19;;/h2*2-4,6-7,10,12H,5,8-9H2,1H3,(H-,15,18,19,20);;/q;;2*+1/t2*10-,12-;;/m00../s1
• InChIKey: UDQRFTXJSHMOFD-YAGAUUISSA-N
• XLogP: -6.45
• TPSA: 179.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.53
LogP ≤ 5	-6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium bis((2S)-1-[(2S)-2-[[oxo(phenyl)phosphaniumyl]amino]propanoyl]pyrrolidine-2-carboxylate)?

The IUPAC name of disodium bis((2S)-1-[(2S)-2-[[oxo(phenyl)phosphaniumyl]amino]propanoyl]pyrrolidine-2-carboxylate) (CID 22819193) is disodium bis((2S)-1-[(2S)-2-[[oxo(phenyl)phosphaniumyl]amino]propanoyl]pyrrolidine-2-carboxylate).

What is the SMILES notation for disodium bis((2S)-1-[(2S)-2-[[oxo(phenyl)phosphaniumyl]amino]propanoyl]pyrrolidine-2-carboxylate)?

The canonical SMILES for disodium bis((2S)-1-[(2S)-2-[[oxo(phenyl)phosphaniumyl]amino]propanoyl]pyrrolidine-2-carboxylate) is C[C@H](N[P+](=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)[O-].C[C@H](N[P+](=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)[O-].[Na+].[Na+].

What is the InChIKey of disodium bis((2S)-1-[(2S)-2-[[oxo(phenyl)phosphaniumyl]amino]propanoyl]pyrrolidine-2-carboxylate)?

The InChIKey is UDQRFTXJSHMOFD-YAGAUUISSA-N. The full InChI is InChI=1S/2C14H17N2O4P.2Na/c2*1-10(15-21(20)11-6-3-2-4-7-11)13(17)16-9-5-8-12(16)14(18)19;;/h2*2-4,6-7,10,12H,5,8-9H2,1H3,(H-,15,18,19,20);;/q;;2*+1/t2*10-,12-;;/m00../s1.

What are the key properties of disodium bis((2S)-1-[(2S)-2-[[oxo(phenyl)phosphaniumyl]amino]propanoyl]pyrrolidine-2-carboxylate)?

disodium bis((2S)-1-[(2S)-2-[[oxo(phenyl)phosphaniumyl]amino]propanoyl]pyrrolidine-2-carboxylate) has a molecular weight of 662.53 g/mol, XLogP of -6.45, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for disodium bis((2S)-1-[(2S)-2-[[oxo(phenyl)phosphaniumyl]amino]propanoyl]pyrrolidine-2-carboxylate) is sourced from PubChem (CID 22819193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).