[4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenyl] acetate

C₂₄H₂₉N₃O₆ — CID 126003572

About [4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenyl] acetate

[4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenyl] acetate (PubChem CID 126003572) has the molecular formula C₂₄H₂₉N₃O₆ and a molecular weight of 455.51 g/mol. Its IUPAC name is [4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenyl] acetate
• PubChem CID: 126003572
• Molecular Formula: C₂₄H₂₉N₃O₆
• Molecular Weight: 455.51 g/mol
• Exact Mass: 455.21
• IUPAC Name: [4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenyl] acetate
• SMILES: CC(=O)Oc1ccc(/C=N\NC(=O)[C@H](COCc2ccccc2)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C24H29N3O6/c1-17(28)32-20-12-10-18(11-13-20)14-25-27-22(29)21(26-23(30)33-24(2,3)4)16-31-15-19-8-6-5-7-9-19/h5-14,21H,15-16H2,1-4H3,(H,26,30)(H,27,29)/b25-14-/t21-/m0/s1
• InChIKey: CEAGYFJPBBZDCV-RWFYVVHNSA-N
• XLogP: 3.17
• TPSA: 115.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.51
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenyl] acetate?

The IUPAC name of [4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenyl] acetate (CID 126003572) is [4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenyl] acetate.

What is the SMILES notation for [4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenyl] acetate?

The canonical SMILES for [4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenyl] acetate is CC(=O)Oc1ccc(/C=N\NC(=O)[C@H](COCc2ccccc2)NC(=O)OC(C)(C)C)cc1.

What is the InChIKey of [4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenyl] acetate?

The InChIKey is CEAGYFJPBBZDCV-RWFYVVHNSA-N. The full InChI is InChI=1S/C24H29N3O6/c1-17(28)32-20-12-10-18(11-13-20)14-25-27-22(29)21(26-23(30)33-24(2,3)4)16-31-15-19-8-6-5-7-9-19/h5-14,21H,15-16H2,1-4H3,(H,26,30)(H,27,29)/b25-14-/t21-/m0/s1.

What are the key properties of [4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenyl] acetate?

[4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenyl] acetate has a molecular weight of 455.51 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenyl] acetate is sourced from PubChem (CID 126003572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126003572 — identifiers, structure, computed properties (public domain)

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