About (Z)-but-2-enedioic acid;ethyl (2S)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate;propan-2-one
(Z)-but-2-enedioic acid;ethyl (2S)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate;propan-2-one (PubChem CID 157334965) has the molecular formula C24H35NO9
and a molecular weight of 481.54 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;ethyl (2S)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate;propan-2-one.
Molecular Properties
| Compound Name | (Z)-but-2-enedioic acid;ethyl (2S)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate;propan-2-one |
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| PubChem CID | 157334965 |
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| Molecular Formula | C24H35NO9 |
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| Molecular Weight | 481.54 g/mol |
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| Exact Mass | 481.23 |
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| IUPAC Name | (Z)-but-2-enedioic acid;ethyl (2S)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate;propan-2-one |
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| SMILES | CC(C)=O.CCC[C@H](N[C@@H](C)C(=O)OCc1ccccc1)C(=O)OCC.O=C(O)/C=C\C(=O)O |
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| InChI | InChI=1S/C17H25NO4.C4H4O4.C3H6O/c1-4-9-15(17(20)21-5-2)18-13(3)16(19)22-12-14-10-7-6-8-11-14;5-3(6)1-2-4(7)8;1-3(2)4/h6-8,10-11,13,15,18H,4-5,9,12H2,1-3H3;1-2H,(H,5,6)(H,7,8);1-2H3/b;2-1-;/t13-,15-;;/m0../s1 |
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| InChIKey | VWYPXEALQRVPEO-FJDBZZPRSA-N |
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| XLogP | 2.75 |
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| TPSA | 156.30 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 481.54 |
| LogP ≤ 5 | 2.75 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-but-2-enedioic acid;ethyl (2S)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate;propan-2-one?
The IUPAC name of (Z)-but-2-enedioic acid;ethyl (2S)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate;propan-2-one (CID 157334965) is (Z)-but-2-enedioic acid;ethyl (2S)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate;propan-2-one.
What is the SMILES notation for (Z)-but-2-enedioic acid;ethyl (2S)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate;propan-2-one?
The canonical SMILES for (Z)-but-2-enedioic acid;ethyl (2S)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate;propan-2-one is CC(C)=O.CCC[C@H](N[C@@H](C)C(=O)OCc1ccccc1)C(=O)OCC.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;ethyl (2S)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate;propan-2-one?
The InChIKey is VWYPXEALQRVPEO-FJDBZZPRSA-N. The full InChI is InChI=1S/C17H25NO4.C4H4O4.C3H6O/c1-4-9-15(17(20)21-5-2)18-13(3)16(19)22-12-14-10-7-6-8-11-14;5-3(6)1-2-4(7)8;1-3(2)4/h6-8,10-11,13,15,18H,4-5,9,12H2,1-3H3;1-2H,(H,5,6)(H,7,8);1-2H3/b;2-1-;/t13-,15-;;/m0../s1.
What are the key properties of (Z)-but-2-enedioic acid;ethyl (2S)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate;propan-2-one?
(Z)-but-2-enedioic acid;ethyl (2S)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate;propan-2-one has a molecular weight of 481.54 g/mol, XLogP of 2.75, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;ethyl (2S)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate;propan-2-one is sourced from PubChem (CID 157334965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).