About (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;phenol
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;phenol (PubChem CID 130366512) has the molecular formula C17H31N5O5S
and a molecular weight of 417.53 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;phenol.
Molecular Properties
| Compound Name | (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;phenol |
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| PubChem CID | 130366512 |
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| Molecular Formula | C17H31N5O5S |
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| Molecular Weight | 417.53 g/mol |
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| Exact Mass | 417.20 |
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| IUPAC Name | (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;phenol |
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| SMILES | CSCC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.Oc1ccccc1 |
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| InChI | InChI=1S/C6H14N4O2.C6H6O.C5H11NO2S/c7-4(5(11)12)2-1-3-10-6(8)9;7-6-4-2-1-3-5-6;1-9-3-2-4(6)5(7)8/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);1-5,7H;4H,2-3,6H2,1H3,(H,7,8)/t4-;;4-/m0.0/s1 |
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| InChIKey | ATVSREDNVNUIKG-CWKQUBTISA-N |
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| XLogP | -0.00 |
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| TPSA | 211.27 Ų |
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| H-Bond Donors | 7 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 417.53 |
| LogP ≤ 5 | -0.00 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;phenol?
The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;phenol (CID 130366512) is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;phenol.
What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;phenol?
The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;phenol is CSCC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.Oc1ccccc1.
What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;phenol?
The InChIKey is ATVSREDNVNUIKG-CWKQUBTISA-N. The full InChI is InChI=1S/C6H14N4O2.C6H6O.C5H11NO2S/c7-4(5(11)12)2-1-3-10-6(8)9;7-6-4-2-1-3-5-6;1-9-3-2-4(6)5(7)8/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);1-5,7H;4H,2-3,6H2,1H3,(H,7,8)/t4-;;4-/m0.0/s1.
What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;phenol?
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;phenol has a molecular weight of 417.53 g/mol, XLogP of -0.00, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;phenol is sourced from PubChem (CID 130366512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).