About (2S)-2-[[(1S)-1-formyloxy-5-[[4-(4-methoxyphenyl)benzoyl]amino]pentoxy]carbonylamino]pentanedioic acid
(2S)-2-[[(1S)-1-formyloxy-5-[[4-(4-methoxyphenyl)benzoyl]amino]pentoxy]carbonylamino]pentanedioic acid (PubChem CID 154619068) has the molecular formula C26H30N2O10
and a molecular weight of 530.53 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-formyloxy-5-[[4-(4-methoxyphenyl)benzoyl]amino]pentoxy]carbonylamino]pentanedioic acid.
Molecular Properties
| Compound Name | (2S)-2-[[(1S)-1-formyloxy-5-[[4-(4-methoxyphenyl)benzoyl]amino]pentoxy]carbonylamino]pentanedioic acid |
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| PubChem CID | 154619068 |
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| Molecular Formula | C26H30N2O10 |
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| Molecular Weight | 530.53 g/mol |
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| Exact Mass | 530.19 |
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| IUPAC Name | (2S)-2-[[(1S)-1-formyloxy-5-[[4-(4-methoxyphenyl)benzoyl]amino]pentoxy]carbonylamino]pentanedioic acid |
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| SMILES | COc1ccc(-c2ccc(C(=O)NCCCC[C@@H](OC=O)OC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)cc1 |
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| InChI | InChI=1S/C26H30N2O10/c1-36-20-11-9-18(10-12-20)17-5-7-19(8-6-17)24(32)27-15-3-2-4-23(37-16-29)38-26(35)28-21(25(33)34)13-14-22(30)31/h5-12,16,21,23H,2-4,13-15H2,1H3,(H,27,32)(H,28,35)(H,30,31)(H,33,34)/t21-,23-/m0/s1 |
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| InChIKey | JMHMRHLWENQMEW-GMAHTHKFSA-N |
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| XLogP | 2.81 |
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| TPSA | 177.56 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 530.53 |
| LogP ≤ 5 | 2.81 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[(1S)-1-formyloxy-5-[[4-(4-methoxyphenyl)benzoyl]amino]pentoxy]carbonylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-1-formyloxy-5-[[4-(4-methoxyphenyl)benzoyl]amino]pentoxy]carbonylamino]pentanedioic acid (CID 154619068) is (2S)-2-[[(1S)-1-formyloxy-5-[[4-(4-methoxyphenyl)benzoyl]amino]pentoxy]carbonylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-formyloxy-5-[[4-(4-methoxyphenyl)benzoyl]amino]pentoxy]carbonylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-formyloxy-5-[[4-(4-methoxyphenyl)benzoyl]amino]pentoxy]carbonylamino]pentanedioic acid is COc1ccc(-c2ccc(C(=O)NCCCC[C@@H](OC=O)OC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)cc1.
What is the InChIKey of (2S)-2-[[(1S)-1-formyloxy-5-[[4-(4-methoxyphenyl)benzoyl]amino]pentoxy]carbonylamino]pentanedioic acid?
The InChIKey is JMHMRHLWENQMEW-GMAHTHKFSA-N. The full InChI is InChI=1S/C26H30N2O10/c1-36-20-11-9-18(10-12-20)17-5-7-19(8-6-17)24(32)27-15-3-2-4-23(37-16-29)38-26(35)28-21(25(33)34)13-14-22(30)31/h5-12,16,21,23H,2-4,13-15H2,1H3,(H,27,32)(H,28,35)(H,30,31)(H,33,34)/t21-,23-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-formyloxy-5-[[4-(4-methoxyphenyl)benzoyl]amino]pentoxy]carbonylamino]pentanedioic acid?
(2S)-2-[[(1S)-1-formyloxy-5-[[4-(4-methoxyphenyl)benzoyl]amino]pentoxy]carbonylamino]pentanedioic acid has a molecular weight of 530.53 g/mol, XLogP of 2.81, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-formyloxy-5-[[4-(4-methoxyphenyl)benzoyl]amino]pentoxy]carbonylamino]pentanedioic acid is sourced from PubChem (CID 154619068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).