About [(2S)-1-[[(3R)-3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]amino]-1-oxopropan-2-yl]azanium
[(2S)-1-[[(3R)-3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]amino]-1-oxopropan-2-yl]azanium (PubChem CID 6539695) has the molecular formula C14H22FN4O5S+
and a molecular weight of 377.42 g/mol. Its IUPAC name is [(2S)-1-[[(3R)-3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]amino]-1-oxopropan-2-yl]azanium.
Molecular Properties
| Compound Name | [(2S)-1-[[(3R)-3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]amino]-1-oxopropan-2-yl]azanium |
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| PubChem CID | 6539695 |
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| Molecular Formula | C14H22FN4O5S+ |
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| Molecular Weight | 377.42 g/mol |
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| Exact Mass | 377.13 |
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| IUPAC Name | [(2S)-1-[[(3R)-3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]amino]-1-oxopropan-2-yl]azanium |
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| SMILES | Cc1cc(S(=O)(=O)N[C@H](CCNC(=O)[C@H](C)[NH3+])C(=O)NO)ccc1F |
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| InChI | InChI=1S/C14H21FN4O5S/c1-8-7-10(3-4-11(8)15)25(23,24)19-12(14(21)18-22)5-6-17-13(20)9(2)16/h3-4,7,9,12,19,22H,5-6,16H2,1-2H3,(H,17,20)(H,18,21)/p+1/t9-,12+/m0/s1 |
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| InChIKey | VZYKGSNMMFYXMV-JOYOIKCWSA-O |
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| XLogP | -1.58 |
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| TPSA | 152.24 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 25 |
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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 | 377.42 |
| LogP ≤ 5 | -1.58 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydroxamic_acid', '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 [(2S)-1-[[(3R)-3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]amino]-1-oxopropan-2-yl]azanium?
The IUPAC name of [(2S)-1-[[(3R)-3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]amino]-1-oxopropan-2-yl]azanium (CID 6539695) is [(2S)-1-[[(3R)-3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]amino]-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [(2S)-1-[[(3R)-3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]amino]-1-oxopropan-2-yl]azanium?
The canonical SMILES for [(2S)-1-[[(3R)-3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]amino]-1-oxopropan-2-yl]azanium is Cc1cc(S(=O)(=O)N[C@H](CCNC(=O)[C@H](C)[NH3+])C(=O)NO)ccc1F.
What is the InChIKey of [(2S)-1-[[(3R)-3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]amino]-1-oxopropan-2-yl]azanium?
The InChIKey is VZYKGSNMMFYXMV-JOYOIKCWSA-O. The full InChI is InChI=1S/C14H21FN4O5S/c1-8-7-10(3-4-11(8)15)25(23,24)19-12(14(21)18-22)5-6-17-13(20)9(2)16/h3-4,7,9,12,19,22H,5-6,16H2,1-2H3,(H,17,20)(H,18,21)/p+1/t9-,12+/m0/s1.
What are the key properties of [(2S)-1-[[(3R)-3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]amino]-1-oxopropan-2-yl]azanium?
[(2S)-1-[[(3R)-3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]amino]-1-oxopropan-2-yl]azanium has a molecular weight of 377.42 g/mol, XLogP of -1.58, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(3R)-3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]amino]-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 6539695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).