| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 15:28:35 UTC |
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| Updated at | 2022-09-12 15:28:35 UTC |
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| NP-MRD ID | NP0330281 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | n-{1-[(2-{[hydroxy(phenyl)methylidene]amino}-3-phenylpropanoyl)oxy]-1-oxo-3-phenylpropan-2-yl}benzenecarboximidic acid |
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| Description | N-{1-[(2-{[hydroxy(phenyl)methylidene]amino}-3-phenylpropanoyl)oxy]-1-oxo-3-phenylpropan-2-yl}benzenecarboximidic acid belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. n-{1-[(2-{[hydroxy(phenyl)methylidene]amino}-3-phenylpropanoyl)oxy]-1-oxo-3-phenylpropan-2-yl}benzenecarboximidic acid is found in Grangea maderaspatana. N-{1-[(2-{[hydroxy(phenyl)methylidene]amino}-3-phenylpropanoyl)oxy]-1-oxo-3-phenylpropan-2-yl}benzenecarboximidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | O=C(OC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1 InChI=1S/C32H28N2O5/c35-29(25-17-9-3-10-18-25)33-27(21-23-13-5-1-6-14-23)31(37)39-32(38)28(22-24-15-7-2-8-16-24)34-30(36)26-19-11-4-12-20-26/h1-20,27-28H,21-22H2,(H,33,35)(H,34,36) |
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| Synonyms | | Value | Source |
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| N-{1-[(2-{[hydroxy(phenyl)methylidene]amino}-3-phenylpropanoyl)oxy]-1-oxo-3-phenylpropan-2-yl}benzenecarboximidate | Generator |
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| Chemical Formula | C32H28N2O5 |
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| Average Mass | 520.5850 Da |
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| Monoisotopic Mass | 520.19982 Da |
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| IUPAC Name | 3-phenyl-2-(phenylformamido)propanoyl 3-phenyl-2-(phenylformamido)propanoate |
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| Traditional Name | 3-phenyl-2-(phenylformamido)propanoyl 3-phenyl-2-(phenylformamido)propanoate |
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| CAS Registry Number | Not Available |
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| SMILES | O=C(OC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1 |
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| InChI Identifier | InChI=1S/C32H28N2O5/c35-29(25-17-9-3-10-18-25)33-27(21-23-13-5-1-6-14-23)31(37)39-32(38)28(22-24-15-7-2-8-16-24)34-30(36)26-19-11-4-12-20-26/h1-20,27-28H,21-22H2,(H,33,35)(H,34,36) |
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| InChI Key | ZNIWDDMJHDNRAC-UHFFFAOYSA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Amino acids, peptides, and analogues |
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| Direct Parent | Phenylalanine and derivatives |
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| Alternative Parents | |
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| Substituents | - Phenylalanine or derivatives
- N-acyl-alpha amino acid or derivatives
- Amphetamine or derivatives
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Benzenoid
- Carboxylic acid anhydride
- Carboximidic acid
- Carboximidic acid derivative
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Organic oxygen compound
- Carbonyl group
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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