About (3S)-4-amino-3-[2-[[2-[3-(diaminomethylideneamino)phenyl]acetyl]-methylcarbamoyl]hydrazinyl]-4-oxobutanoic acid
(3S)-4-amino-3-[2-[[2-[3-(diaminomethylideneamino)phenyl]acetyl]-methylcarbamoyl]hydrazinyl]-4-oxobutanoic acid (PubChem CID 20709770) has the molecular formula C15H21N7O5
and a molecular weight of 379.38 g/mol. Its IUPAC name is (3S)-4-amino-3-[2-[[2-[3-(diaminomethylideneamino)phenyl]acetyl]-methylcarbamoyl]hydrazinyl]-4-oxobutanoic acid.
Molecular Properties
| Compound Name | (3S)-4-amino-3-[2-[[2-[3-(diaminomethylideneamino)phenyl]acetyl]-methylcarbamoyl]hydrazinyl]-4-oxobutanoic acid |
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| PubChem CID | 20709770 |
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| Molecular Formula | C15H21N7O5 |
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| Molecular Weight | 379.38 g/mol |
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| Exact Mass | 379.16 |
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| IUPAC Name | (3S)-4-amino-3-[2-[[2-[3-(diaminomethylideneamino)phenyl]acetyl]-methylcarbamoyl]hydrazinyl]-4-oxobutanoic acid |
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| SMILES | CN(C(=O)Cc1cccc(N=C(N)N)c1)C(=O)NN[C@@H](CC(=O)O)C(N)=O |
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| InChI | InChI=1S/C15H21N7O5/c1-22(15(27)21-20-10(13(16)26)7-12(24)25)11(23)6-8-3-2-4-9(5-8)19-14(17)18/h2-5,10,20H,6-7H2,1H3,(H2,16,26)(H,21,27)(H,24,25)(H4,17,18,19)/t10-/m0/s1 |
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| InChIKey | ZSTIOJHJFOBAFO-JTQLQIEISA-N |
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| XLogP | -1.86 |
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| TPSA | 206.23 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 27 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 379.38 |
| LogP ≤ 5 | -1.86 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 (3S)-4-amino-3-[2-[[2-[3-(diaminomethylideneamino)phenyl]acetyl]-methylcarbamoyl]hydrazinyl]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-amino-3-[2-[[2-[3-(diaminomethylideneamino)phenyl]acetyl]-methylcarbamoyl]hydrazinyl]-4-oxobutanoic acid (CID 20709770) is (3S)-4-amino-3-[2-[[2-[3-(diaminomethylideneamino)phenyl]acetyl]-methylcarbamoyl]hydrazinyl]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-amino-3-[2-[[2-[3-(diaminomethylideneamino)phenyl]acetyl]-methylcarbamoyl]hydrazinyl]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-amino-3-[2-[[2-[3-(diaminomethylideneamino)phenyl]acetyl]-methylcarbamoyl]hydrazinyl]-4-oxobutanoic acid is CN(C(=O)Cc1cccc(N=C(N)N)c1)C(=O)NN[C@@H](CC(=O)O)C(N)=O.
What is the InChIKey of (3S)-4-amino-3-[2-[[2-[3-(diaminomethylideneamino)phenyl]acetyl]-methylcarbamoyl]hydrazinyl]-4-oxobutanoic acid?
The InChIKey is ZSTIOJHJFOBAFO-JTQLQIEISA-N. The full InChI is InChI=1S/C15H21N7O5/c1-22(15(27)21-20-10(13(16)26)7-12(24)25)11(23)6-8-3-2-4-9(5-8)19-14(17)18/h2-5,10,20H,6-7H2,1H3,(H2,16,26)(H,21,27)(H,24,25)(H4,17,18,19)/t10-/m0/s1.
What are the key properties of (3S)-4-amino-3-[2-[[2-[3-(diaminomethylideneamino)phenyl]acetyl]-methylcarbamoyl]hydrazinyl]-4-oxobutanoic acid?
(3S)-4-amino-3-[2-[[2-[3-(diaminomethylideneamino)phenyl]acetyl]-methylcarbamoyl]hydrazinyl]-4-oxobutanoic acid has a molecular weight of 379.38 g/mol, XLogP of -1.86, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-amino-3-[2-[[2-[3-(diaminomethylideneamino)phenyl]acetyl]-methylcarbamoyl]hydrazinyl]-4-oxobutanoic acid is sourced from PubChem (CID 20709770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).