About (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropanedioic acid
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropanedioic acid (PubChem CID 46885158) has the molecular formula C23H22ClN5O7
and a molecular weight of 515.91 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropanedioic acid.
Molecular Properties
| Compound Name | (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropanedioic acid |
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| PubChem CID | 46885158 |
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| Molecular Formula | C23H22ClN5O7 |
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| Molecular Weight | 515.91 g/mol |
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| Exact Mass | 515.12 |
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| IUPAC Name | (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropanedioic acid |
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| SMILES | N[C@@H](Cc1cnc[nH]1)C(=O)O.O=C(O)C(Oc1nn(Cc2ccc(Cl)cc2)c2ccccc12)C(=O)O |
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| InChI | InChI=1S/C17H13ClN2O5.C6H9N3O2/c18-11-7-5-10(6-8-11)9-20-13-4-2-1-3-12(13)15(19-20)25-14(16(21)22)17(23)24;7-5(6(10)11)1-4-2-8-3-9-4/h1-8,14H,9H2,(H,21,22)(H,23,24);2-3,5H,1,7H2,(H,8,9)(H,10,11)/t;5-/m.0/s1 |
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| InChIKey | MXNVWMXKDAASQX-ZSCHJXSPSA-N |
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| XLogP | 2.02 |
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| TPSA | 193.65 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 515.91 |
| LogP ≤ 5 | 2.02 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropanedioic acid?
The IUPAC name of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropanedioic acid (CID 46885158) is (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropanedioic acid.
What is the SMILES notation for (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropanedioic acid?
The canonical SMILES for (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropanedioic acid is N[C@@H](Cc1cnc[nH]1)C(=O)O.O=C(O)C(Oc1nn(Cc2ccc(Cl)cc2)c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropanedioic acid?
The InChIKey is MXNVWMXKDAASQX-ZSCHJXSPSA-N. The full InChI is InChI=1S/C17H13ClN2O5.C6H9N3O2/c18-11-7-5-10(6-8-11)9-20-13-4-2-1-3-12(13)15(19-20)25-14(16(21)22)17(23)24;7-5(6(10)11)1-4-2-8-3-9-4/h1-8,14H,9H2,(H,21,22)(H,23,24);2-3,5H,1,7H2,(H,8,9)(H,10,11)/t;5-/m.0/s1.
What are the key properties of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropanedioic acid?
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropanedioic acid has a molecular weight of 515.91 g/mol, XLogP of 2.02, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropanedioic acid is sourced from PubChem (CID 46885158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).