About methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluorophenyl)-2-[(3-nitro-2-pyridinyl)amino]propanoate
methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluorophenyl)-2-[(3-nitro-2-pyridinyl)amino]propanoate (PubChem CID 176990215) has the molecular formula C19H23FN4O5S
and a molecular weight of 438.48 g/mol. Its IUPAC name is methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluorophenyl)-2-[(3-nitro-2-pyridinyl)amino]propanoate.
Molecular Properties
| Compound Name | methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluorophenyl)-2-[(3-nitro-2-pyridinyl)amino]propanoate |
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| PubChem CID | 176990215 |
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| Molecular Formula | C19H23FN4O5S |
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| Molecular Weight | 438.48 g/mol |
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| Exact Mass | 438.14 |
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| IUPAC Name | methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluorophenyl)-2-[(3-nitro-2-pyridinyl)amino]propanoate |
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| SMILES | COC(=O)[C@@H](Nc1ncccc1[N+](=O)[O-])[C@H](N[S@@](=O)C(C)(C)C)c1cccc(F)c1 |
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| InChI | InChI=1S/C19H23FN4O5S/c1-19(2,3)30(28)23-15(12-7-5-8-13(20)11-12)16(18(25)29-4)22-17-14(24(26)27)9-6-10-21-17/h5-11,15-16,23H,1-4H3,(H,21,22)/t15-,16+,30+/m1/s1 |
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| InChIKey | NTDRYJLSYACVDW-KKUWSCMFSA-N |
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| XLogP | 2.88 |
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| TPSA | 123.46 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 30 |
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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 | 438.48 |
| LogP ≤ 5 | 2.88 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluorophenyl)-2-[(3-nitro-2-pyridinyl)amino]propanoate?
The IUPAC name of methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluorophenyl)-2-[(3-nitro-2-pyridinyl)amino]propanoate (CID 176990215) is methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluorophenyl)-2-[(3-nitro-2-pyridinyl)amino]propanoate.
What is the SMILES notation for methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluorophenyl)-2-[(3-nitro-2-pyridinyl)amino]propanoate?
The canonical SMILES for methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluorophenyl)-2-[(3-nitro-2-pyridinyl)amino]propanoate is COC(=O)[C@@H](Nc1ncccc1[N+](=O)[O-])[C@H](N[S@@](=O)C(C)(C)C)c1cccc(F)c1.
What is the InChIKey of methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluorophenyl)-2-[(3-nitro-2-pyridinyl)amino]propanoate?
The InChIKey is NTDRYJLSYACVDW-KKUWSCMFSA-N. The full InChI is InChI=1S/C19H23FN4O5S/c1-19(2,3)30(28)23-15(12-7-5-8-13(20)11-12)16(18(25)29-4)22-17-14(24(26)27)9-6-10-21-17/h5-11,15-16,23H,1-4H3,(H,21,22)/t15-,16+,30+/m1/s1.
What are the key properties of methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluorophenyl)-2-[(3-nitro-2-pyridinyl)amino]propanoate?
methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluorophenyl)-2-[(3-nitro-2-pyridinyl)amino]propanoate has a molecular weight of 438.48 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-3-(3-fluorophenyl)-2-[(3-nitro-2-pyridinyl)amino]propanoate is sourced from PubChem (CID 176990215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).