2-[formyl(phenylmethoxy)amino]-4-[methoxy-[4-(2-oxo-2-phenylmethoxyethyl)phenoxy]phosphoryl]butanoic acid

C28H30NO9P — CID 91183304

About 2-[formyl(phenylmethoxy)amino]-4-[methoxy-[4-(2-oxo-2-phenylmethoxyethyl)phenoxy]phosphoryl]butanoic acid

2-[formyl(phenylmethoxy)amino]-4-[methoxy-[4-(2-oxo-2-phenylmethoxyethyl)phenoxy]phosphoryl]butanoic acid (PubChem CID 91183304) has the molecular formula C28H30NO9P and a molecular weight of 555.52 g/mol. Its IUPAC name is 2-[formyl(phenylmethoxy)amino]-4-[methoxy-[4-(2-oxo-2-phenylmethoxyethyl)phenoxy]phosphoryl]butanoic acid.

Molecular Properties

• Compound Name: 2-[formyl(phenylmethoxy)amino]-4-[methoxy-[4-(2-oxo-2-phenylmethoxyethyl)phenoxy]phosphoryl]butanoic acid
• PubChem CID: 91183304
• Molecular Formula: C28H30NO9P
• Molecular Weight: 555.52 g/mol
• Exact Mass: 555.17
• IUPAC Name: 2-[formyl(phenylmethoxy)amino]-4-[methoxy-[4-(2-oxo-2-phenylmethoxyethyl)phenoxy]phosphoryl]butanoic acid
• SMILES: COP(=O)(CCC(C(=O)O)N(C=O)OCc1ccccc1)Oc1ccc(CC(=O)OCc2ccccc2)cc1
• InChI: InChI=1S/C28H30NO9P/c1-35-39(34,17-16-26(28(32)33)29(21-30)37-20-24-10-6-3-7-11-24)38-25-14-12-22(13-15-25)18-27(31)36-19-23-8-4-2-5-9-23/h2-15,21,26H,16-20H2,1H3,(H,32,33)
• InChIKey: FYGCKFLJBWZMTR-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 128.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.52
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[formyl(phenylmethoxy)amino]-4-[methoxy-[4-(2-oxo-2-phenylmethoxyethyl)phenoxy]phosphoryl]butanoic acid?

The IUPAC name of 2-[formyl(phenylmethoxy)amino]-4-[methoxy-[4-(2-oxo-2-phenylmethoxyethyl)phenoxy]phosphoryl]butanoic acid (CID 91183304) is 2-[formyl(phenylmethoxy)amino]-4-[methoxy-[4-(2-oxo-2-phenylmethoxyethyl)phenoxy]phosphoryl]butanoic acid.

What is the SMILES notation for 2-[formyl(phenylmethoxy)amino]-4-[methoxy-[4-(2-oxo-2-phenylmethoxyethyl)phenoxy]phosphoryl]butanoic acid?

The canonical SMILES for 2-[formyl(phenylmethoxy)amino]-4-[methoxy-[4-(2-oxo-2-phenylmethoxyethyl)phenoxy]phosphoryl]butanoic acid is COP(=O)(CCC(C(=O)O)N(C=O)OCc1ccccc1)Oc1ccc(CC(=O)OCc2ccccc2)cc1.

What is the InChIKey of 2-[formyl(phenylmethoxy)amino]-4-[methoxy-[4-(2-oxo-2-phenylmethoxyethyl)phenoxy]phosphoryl]butanoic acid?

The InChIKey is FYGCKFLJBWZMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30NO9P/c1-35-39(34,17-16-26(28(32)33)29(21-30)37-20-24-10-6-3-7-11-24)38-25-14-12-22(13-15-25)18-27(31)36-19-23-8-4-2-5-9-23/h2-15,21,26H,16-20H2,1H3,(H,32,33).

What are the key properties of 2-[formyl(phenylmethoxy)amino]-4-[methoxy-[4-(2-oxo-2-phenylmethoxyethyl)phenoxy]phosphoryl]butanoic acid?

2-[formyl(phenylmethoxy)amino]-4-[methoxy-[4-(2-oxo-2-phenylmethoxyethyl)phenoxy]phosphoryl]butanoic acid has a molecular weight of 555.52 g/mol, XLogP of 4.62, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[formyl(phenylmethoxy)amino]-4-[methoxy-[4-(2-oxo-2-phenylmethoxyethyl)phenoxy]phosphoryl]butanoic acid is sourced from PubChem (CID 91183304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).