2-[[2-[4-[2-[(Z)-[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-ylidene]amino]oxyethyl]triazol-1-yl]acetyl]amino]-3-phenylpropanoic acid

C25H27N5O7 — CID 155551104

About 2-[[2-[4-[2-[(Z)-[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-ylidene]amino]oxyethyl]triazol-1-yl]acetyl]amino]-3-phenylpropanoic acid

2-[[2-[4-[2-[(Z)-[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-ylidene]amino]oxyethyl]triazol-1-yl]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 155551104) has the molecular formula C25H27N5O7 and a molecular weight of 509.52 g/mol. Its IUPAC name is 2-[[2-[4-[2-[(Z)-[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-ylidene]amino]oxyethyl]triazol-1-yl]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[4-[2-[(Z)-[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-ylidene]amino]oxyethyl]triazol-1-yl]acetyl]amino]-3-phenylpropanoic acid
• PubChem CID: 155551104
• Molecular Formula: C25H27N5O7
• Molecular Weight: 509.52 g/mol
• Exact Mass: 509.19
• IUPAC Name: 2-[[2-[4-[2-[(Z)-[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-ylidene]amino]oxyethyl]triazol-1-yl]acetyl]amino]-3-phenylpropanoic acid
• SMILES: COC(=O)/C(Cc1ccc(O)cc1)=N\OCCc1cn(CC(=O)NC(Cc2ccccc2)C(=O)O)nn1
• InChI: InChI=1S/C25H27N5O7/c1-36-25(35)22(14-18-7-9-20(31)10-8-18)28-37-12-11-19-15-30(29-27-19)16-23(32)26-21(24(33)34)13-17-5-3-2-4-6-17/h2-10,15,21,31H,11-14,16H2,1H3,(H,26,32)(H,33,34)/b28-22-
• InChIKey: IRJOCKZIRXBSOO-SLMZUGIISA-N
• XLogP: 1.13
• TPSA: 165.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.52
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[2-[(Z)-[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-ylidene]amino]oxyethyl]triazol-1-yl]acetyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[2-[4-[2-[(Z)-[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-ylidene]amino]oxyethyl]triazol-1-yl]acetyl]amino]-3-phenylpropanoic acid (CID 155551104) is 2-[[2-[4-[2-[(Z)-[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-ylidene]amino]oxyethyl]triazol-1-yl]acetyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[2-[4-[2-[(Z)-[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-ylidene]amino]oxyethyl]triazol-1-yl]acetyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[2-[4-[2-[(Z)-[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-ylidene]amino]oxyethyl]triazol-1-yl]acetyl]amino]-3-phenylpropanoic acid is COC(=O)/C(Cc1ccc(O)cc1)=N\OCCc1cn(CC(=O)NC(Cc2ccccc2)C(=O)O)nn1.

What is the InChIKey of 2-[[2-[4-[2-[(Z)-[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-ylidene]amino]oxyethyl]triazol-1-yl]acetyl]amino]-3-phenylpropanoic acid?

The InChIKey is IRJOCKZIRXBSOO-SLMZUGIISA-N. The full InChI is InChI=1S/C25H27N5O7/c1-36-25(35)22(14-18-7-9-20(31)10-8-18)28-37-12-11-19-15-30(29-27-19)16-23(32)26-21(24(33)34)13-17-5-3-2-4-6-17/h2-10,15,21,31H,11-14,16H2,1H3,(H,26,32)(H,33,34)/b28-22-.

What are the key properties of 2-[[2-[4-[2-[(Z)-[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-ylidene]amino]oxyethyl]triazol-1-yl]acetyl]amino]-3-phenylpropanoic acid?

2-[[2-[4-[2-[(Z)-[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-ylidene]amino]oxyethyl]triazol-1-yl]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 509.52 g/mol, XLogP of 1.13, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[2-[(Z)-[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-ylidene]amino]oxyethyl]triazol-1-yl]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 155551104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).