2-[2-bromo-4-[(Z)-[[(3R)-3-(ethoxycarbonylamino)-3-phenylpropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid

C22H24BrN3O7 — CID 126010842

About 2-[2-bromo-4-[(Z)-[[(3R)-3-(ethoxycarbonylamino)-3-phenylpropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid

2-[2-bromo-4-[(Z)-[[(3R)-3-(ethoxycarbonylamino)-3-phenylpropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid (PubChem CID 126010842) has the molecular formula C22H24BrN3O7 and a molecular weight of 522.35 g/mol. Its IUPAC name is 2-[2-bromo-4-[(Z)-[[(3R)-3-(ethoxycarbonylamino)-3-phenylpropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[(Z)-[[(3R)-3-(ethoxycarbonylamino)-3-phenylpropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
• PubChem CID: 126010842
• Molecular Formula: C22H24BrN3O7
• Molecular Weight: 522.35 g/mol
• Exact Mass: 521.08
• IUPAC Name: 2-[2-bromo-4-[(Z)-[[(3R)-3-(ethoxycarbonylamino)-3-phenylpropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
• SMILES: CCOC(=O)N[C@H](CC(=O)N/N=C\c1cc(Br)c(OCC(=O)O)c(OC)c1)c1ccccc1
• InChI: InChI=1S/C22H24BrN3O7/c1-3-32-22(30)25-17(15-7-5-4-6-8-15)11-19(27)26-24-12-14-9-16(23)21(18(10-14)31-2)33-13-20(28)29/h4-10,12,17H,3,11,13H2,1-2H3,(H,25,30)(H,26,27)(H,28,29)/b24-12-/t17-/m1/s1
• InChIKey: XAPRIVRNFBHNER-SAMUYDCASA-N
• XLogP: 3.25
• TPSA: 135.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.35
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-bromo-4-[(Z)-[[(3R)-3-(ethoxycarbonylamino)-3-phenylpropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid?

The IUPAC name of 2-[2-bromo-4-[(Z)-[[(3R)-3-(ethoxycarbonylamino)-3-phenylpropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid (CID 126010842) is 2-[2-bromo-4-[(Z)-[[(3R)-3-(ethoxycarbonylamino)-3-phenylpropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid.

What is the SMILES notation for 2-[2-bromo-4-[(Z)-[[(3R)-3-(ethoxycarbonylamino)-3-phenylpropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid?

The canonical SMILES for 2-[2-bromo-4-[(Z)-[[(3R)-3-(ethoxycarbonylamino)-3-phenylpropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid is CCOC(=O)N[C@H](CC(=O)N/N=C\c1cc(Br)c(OCC(=O)O)c(OC)c1)c1ccccc1.

What is the InChIKey of 2-[2-bromo-4-[(Z)-[[(3R)-3-(ethoxycarbonylamino)-3-phenylpropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid?

The InChIKey is XAPRIVRNFBHNER-SAMUYDCASA-N. The full InChI is InChI=1S/C22H24BrN3O7/c1-3-32-22(30)25-17(15-7-5-4-6-8-15)11-19(27)26-24-12-14-9-16(23)21(18(10-14)31-2)33-13-20(28)29/h4-10,12,17H,3,11,13H2,1-2H3,(H,25,30)(H,26,27)(H,28,29)/b24-12-/t17-/m1/s1.

What are the key properties of 2-[2-bromo-4-[(Z)-[[(3R)-3-(ethoxycarbonylamino)-3-phenylpropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid?

2-[2-bromo-4-[(Z)-[[(3R)-3-(ethoxycarbonylamino)-3-phenylpropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid has a molecular weight of 522.35 g/mol, XLogP of 3.25, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-[(Z)-[[(3R)-3-(ethoxycarbonylamino)-3-phenylpropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 126010842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).