About [2-fluoro-6-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]phenyl] pentanoate
[2-fluoro-6-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]phenyl] pentanoate (PubChem CID 175203251) has the molecular formula C29H30FN3O8
and a molecular weight of 567.57 g/mol. Its IUPAC name is [2-fluoro-6-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]phenyl] pentanoate.
Molecular Properties
| Compound Name | [2-fluoro-6-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]phenyl] pentanoate |
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| PubChem CID | 175203251 |
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| Molecular Formula | C29H30FN3O8 |
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| Molecular Weight | 567.57 g/mol |
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| Exact Mass | 567.20 |
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| IUPAC Name | [2-fluoro-6-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]phenyl] pentanoate |
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| SMILES | CCCCC(=O)Oc1c(F)cccc1NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCc1ccc(OC)cc1 |
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| InChI | InChI=1S/C29H30FN3O8/c1-3-4-8-26(34)41-27-23(30)6-5-7-24(27)31-28(35)25(17-19-9-13-21(14-10-19)33(37)38)32-29(36)40-18-20-11-15-22(39-2)16-12-20/h5-7,9-16,25H,3-4,8,17-18H2,1-2H3,(H,31,35)(H,32,36)/t25-/m0/s1 |
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| InChIKey | PRQJJINNCIOXDG-VWLOTQADSA-N |
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| XLogP | 5.31 |
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| TPSA | 146.10 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 567.57 |
| LogP ≤ 5 | 5.31 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-fluoro-6-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]phenyl] pentanoate?
The IUPAC name of [2-fluoro-6-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]phenyl] pentanoate (CID 175203251) is [2-fluoro-6-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]phenyl] pentanoate.
What is the SMILES notation for [2-fluoro-6-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]phenyl] pentanoate?
The canonical SMILES for [2-fluoro-6-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]phenyl] pentanoate is CCCCC(=O)Oc1c(F)cccc1NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCc1ccc(OC)cc1.
What is the InChIKey of [2-fluoro-6-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]phenyl] pentanoate?
The InChIKey is PRQJJINNCIOXDG-VWLOTQADSA-N. The full InChI is InChI=1S/C29H30FN3O8/c1-3-4-8-26(34)41-27-23(30)6-5-7-24(27)31-28(35)25(17-19-9-13-21(14-10-19)33(37)38)32-29(36)40-18-20-11-15-22(39-2)16-12-20/h5-7,9-16,25H,3-4,8,17-18H2,1-2H3,(H,31,35)(H,32,36)/t25-/m0/s1.
What are the key properties of [2-fluoro-6-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]phenyl] pentanoate?
[2-fluoro-6-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]phenyl] pentanoate has a molecular weight of 567.57 g/mol, XLogP of 5.31, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-6-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]phenyl] pentanoate is sourced from PubChem (CID 175203251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).