4-[[2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(N-ethyl-4-methylanilino)-5-oxopentanoic acid

C25H32N3O9P — CID 67699751

About 4-[[2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(N-ethyl-4-methylanilino)-5-oxopentanoic acid

4-[[2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(N-ethyl-4-methylanilino)-5-oxopentanoic acid (PubChem CID 67699751) has the molecular formula C25H32N3O9P and a molecular weight of 549.52 g/mol. Its IUPAC name is 4-[[2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(N-ethyl-4-methylanilino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(N-ethyl-4-methylanilino)-5-oxopentanoic acid
• PubChem CID: 67699751
• Molecular Formula: C25H32N3O9P
• Molecular Weight: 549.52 g/mol
• Exact Mass: 549.19
• IUPAC Name: 4-[[2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(N-ethyl-4-methylanilino)-5-oxopentanoic acid
• SMILES: CCN(C(=O)C(CCC(=O)O)NC(=O)C(Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)c1ccc(C)cc1
• InChI: InChI=1S/C25H32N3O9P/c1-4-28(19-9-5-16(2)6-10-19)25(33)21(13-14-23(30)31)27-24(32)22(26-17(3)29)15-18-7-11-20(12-8-18)37-38(34,35)36/h5-12,21-22H,4,13-15H2,1-3H3,(H,26,29)(H,27,32)(H,30,31)(H2,34,35,36)
• InChIKey: XMHQGAALMSFXSA-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 182.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.52
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(N-ethyl-4-methylanilino)-5-oxopentanoic acid?

The IUPAC name of 4-[[2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(N-ethyl-4-methylanilino)-5-oxopentanoic acid (CID 67699751) is 4-[[2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(N-ethyl-4-methylanilino)-5-oxopentanoic acid.

What is the SMILES notation for 4-[[2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(N-ethyl-4-methylanilino)-5-oxopentanoic acid?

The canonical SMILES for 4-[[2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(N-ethyl-4-methylanilino)-5-oxopentanoic acid is CCN(C(=O)C(CCC(=O)O)NC(=O)C(Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)c1ccc(C)cc1.

What is the InChIKey of 4-[[2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(N-ethyl-4-methylanilino)-5-oxopentanoic acid?

The InChIKey is XMHQGAALMSFXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N3O9P/c1-4-28(19-9-5-16(2)6-10-19)25(33)21(13-14-23(30)31)27-24(32)22(26-17(3)29)15-18-7-11-20(12-8-18)37-38(34,35)36/h5-12,21-22H,4,13-15H2,1-3H3,(H,26,29)(H,27,32)(H,30,31)(H2,34,35,36).

What are the key properties of 4-[[2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(N-ethyl-4-methylanilino)-5-oxopentanoic acid?

4-[[2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(N-ethyl-4-methylanilino)-5-oxopentanoic acid has a molecular weight of 549.52 g/mol, XLogP of 1.92, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-(N-ethyl-4-methylanilino)-5-oxopentanoic acid is sourced from PubChem (CID 67699751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).