About tert-butyl N-methyl-N-[(2S)-1-oxo-1-(3-phenylmethoxyanilino)propan-2-yl]carbamate;3-phenylmethoxyaniline
tert-butyl N-methyl-N-[(2S)-1-oxo-1-(3-phenylmethoxyanilino)propan-2-yl]carbamate;3-phenylmethoxyaniline (PubChem CID 160750321) has the molecular formula C35H41N3O5
and a molecular weight of 583.73 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(2S)-1-oxo-1-(3-phenylmethoxyanilino)propan-2-yl]carbamate;3-phenylmethoxyaniline.
Molecular Properties
| Compound Name | tert-butyl N-methyl-N-[(2S)-1-oxo-1-(3-phenylmethoxyanilino)propan-2-yl]carbamate;3-phenylmethoxyaniline |
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| PubChem CID | 160750321 |
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| Molecular Formula | C35H41N3O5 |
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| Molecular Weight | 583.73 g/mol |
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| Exact Mass | 583.30 |
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| IUPAC Name | tert-butyl N-methyl-N-[(2S)-1-oxo-1-(3-phenylmethoxyanilino)propan-2-yl]carbamate;3-phenylmethoxyaniline |
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| SMILES | C[C@@H](C(=O)Nc1cccc(OCc2ccccc2)c1)N(C)C(=O)OC(C)(C)C.Nc1cccc(OCc2ccccc2)c1 |
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| InChI | InChI=1S/C22H28N2O4.C13H13NO/c1-16(24(5)21(26)28-22(2,3)4)20(25)23-18-12-9-13-19(14-18)27-15-17-10-7-6-8-11-17;14-12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11/h6-14,16H,15H2,1-5H3,(H,23,25);1-9H,10,14H2/t16-;/m0./s1 |
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| InChIKey | RWSPGMNQOQBZAE-NTISSMGPSA-N |
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| XLogP | 7.31 |
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| TPSA | 103.12 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 583.73 |
| LogP ≤ 5 | 7.31 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-methyl-N-[(2S)-1-oxo-1-(3-phenylmethoxyanilino)propan-2-yl]carbamate;3-phenylmethoxyaniline?
The IUPAC name of tert-butyl N-methyl-N-[(2S)-1-oxo-1-(3-phenylmethoxyanilino)propan-2-yl]carbamate;3-phenylmethoxyaniline (CID 160750321) is tert-butyl N-methyl-N-[(2S)-1-oxo-1-(3-phenylmethoxyanilino)propan-2-yl]carbamate;3-phenylmethoxyaniline.
What is the SMILES notation for tert-butyl N-methyl-N-[(2S)-1-oxo-1-(3-phenylmethoxyanilino)propan-2-yl]carbamate;3-phenylmethoxyaniline?
The canonical SMILES for tert-butyl N-methyl-N-[(2S)-1-oxo-1-(3-phenylmethoxyanilino)propan-2-yl]carbamate;3-phenylmethoxyaniline is C[C@@H](C(=O)Nc1cccc(OCc2ccccc2)c1)N(C)C(=O)OC(C)(C)C.Nc1cccc(OCc2ccccc2)c1.
What is the InChIKey of tert-butyl N-methyl-N-[(2S)-1-oxo-1-(3-phenylmethoxyanilino)propan-2-yl]carbamate;3-phenylmethoxyaniline?
The InChIKey is RWSPGMNQOQBZAE-NTISSMGPSA-N. The full InChI is InChI=1S/C22H28N2O4.C13H13NO/c1-16(24(5)21(26)28-22(2,3)4)20(25)23-18-12-9-13-19(14-18)27-15-17-10-7-6-8-11-17;14-12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11/h6-14,16H,15H2,1-5H3,(H,23,25);1-9H,10,14H2/t16-;/m0./s1.
What are the key properties of tert-butyl N-methyl-N-[(2S)-1-oxo-1-(3-phenylmethoxyanilino)propan-2-yl]carbamate;3-phenylmethoxyaniline?
tert-butyl N-methyl-N-[(2S)-1-oxo-1-(3-phenylmethoxyanilino)propan-2-yl]carbamate;3-phenylmethoxyaniline has a molecular weight of 583.73 g/mol, XLogP of 7.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(2S)-1-oxo-1-(3-phenylmethoxyanilino)propan-2-yl]carbamate;3-phenylmethoxyaniline is sourced from PubChem (CID 160750321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).