About [amino-[4-[[4-[[(3S)-5-ethoxy-5-oxopent-1-yn-3-yl]amino]-4-oxobutanoyl]amino]phenyl]methylidene]azanium chloride
[amino-[4-[[4-[[(3S)-5-ethoxy-5-oxopent-1-yn-3-yl]amino]-4-oxobutanoyl]amino]phenyl]methylidene]azanium chloride (PubChem CID 135404278) has the molecular formula C18H23ClN4O4
and a molecular weight of 394.86 g/mol. Its IUPAC name is [amino-[4-[[4-[[(3S)-5-ethoxy-5-oxopent-1-yn-3-yl]amino]-4-oxobutanoyl]amino]phenyl]methylidene]azanium chloride.
Molecular Properties
| Compound Name | [amino-[4-[[4-[[(3S)-5-ethoxy-5-oxopent-1-yn-3-yl]amino]-4-oxobutanoyl]amino]phenyl]methylidene]azanium chloride |
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| PubChem CID | 135404278 |
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| Molecular Formula | C18H23ClN4O4 |
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| Molecular Weight | 394.86 g/mol |
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| Exact Mass | 394.14 |
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| IUPAC Name | [amino-[4-[[4-[[(3S)-5-ethoxy-5-oxopent-1-yn-3-yl]amino]-4-oxobutanoyl]amino]phenyl]methylidene]azanium chloride |
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| SMILES | C#C[C@H](CC(=O)OCC)NC(=O)CCC(=O)Nc1ccc(C(N)=[NH2+])cc1.[Cl-] |
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| InChI | InChI=1S/C18H22N4O4.ClH/c1-3-13(11-17(25)26-4-2)21-15(23)9-10-16(24)22-14-7-5-12(6-8-14)18(19)20;/h1,5-8,13H,4,9-11H2,2H3,(H3,19,20)(H,21,23)(H,22,24);1H/t13-;/m1./s1 |
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| InChIKey | JTZJXWLQRZUDFJ-BTQNPOSSSA-N |
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| XLogP | -4.06 |
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| TPSA | 136.11 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 27 |
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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 | 394.86 |
| LogP ≤ 5 | -4.06 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [amino-[4-[[4-[[(3S)-5-ethoxy-5-oxopent-1-yn-3-yl]amino]-4-oxobutanoyl]amino]phenyl]methylidene]azanium chloride?
The IUPAC name of [amino-[4-[[4-[[(3S)-5-ethoxy-5-oxopent-1-yn-3-yl]amino]-4-oxobutanoyl]amino]phenyl]methylidene]azanium chloride (CID 135404278) is [amino-[4-[[4-[[(3S)-5-ethoxy-5-oxopent-1-yn-3-yl]amino]-4-oxobutanoyl]amino]phenyl]methylidene]azanium chloride.
What is the SMILES notation for [amino-[4-[[4-[[(3S)-5-ethoxy-5-oxopent-1-yn-3-yl]amino]-4-oxobutanoyl]amino]phenyl]methylidene]azanium chloride?
The canonical SMILES for [amino-[4-[[4-[[(3S)-5-ethoxy-5-oxopent-1-yn-3-yl]amino]-4-oxobutanoyl]amino]phenyl]methylidene]azanium chloride is C#C[C@H](CC(=O)OCC)NC(=O)CCC(=O)Nc1ccc(C(N)=[NH2+])cc1.[Cl-].
What is the InChIKey of [amino-[4-[[4-[[(3S)-5-ethoxy-5-oxopent-1-yn-3-yl]amino]-4-oxobutanoyl]amino]phenyl]methylidene]azanium chloride?
The InChIKey is JTZJXWLQRZUDFJ-BTQNPOSSSA-N. The full InChI is InChI=1S/C18H22N4O4.ClH/c1-3-13(11-17(25)26-4-2)21-15(23)9-10-16(24)22-14-7-5-12(6-8-14)18(19)20;/h1,5-8,13H,4,9-11H2,2H3,(H3,19,20)(H,21,23)(H,22,24);1H/t13-;/m1./s1.
What are the key properties of [amino-[4-[[4-[[(3S)-5-ethoxy-5-oxopent-1-yn-3-yl]amino]-4-oxobutanoyl]amino]phenyl]methylidene]azanium chloride?
[amino-[4-[[4-[[(3S)-5-ethoxy-5-oxopent-1-yn-3-yl]amino]-4-oxobutanoyl]amino]phenyl]methylidene]azanium chloride has a molecular weight of 394.86 g/mol, XLogP of -4.06, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[4-[[4-[[(3S)-5-ethoxy-5-oxopent-1-yn-3-yl]amino]-4-oxobutanoyl]amino]phenyl]methylidene]azanium chloride is sourced from PubChem (CID 135404278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).