About 4-(diaminomethylideneamino)butyl 2-[[(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoyl]oxymethyl]-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate
4-(diaminomethylideneamino)butyl 2-[[(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoyl]oxymethyl]-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate (PubChem CID 162269969) has the molecular formula C20H35N3O11
and a molecular weight of 493.51 g/mol. Its IUPAC name is 4-(diaminomethylideneamino)butyl 2-[[(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoyl]oxymethyl]-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate.
Molecular Properties
| Compound Name | 4-(diaminomethylideneamino)butyl 2-[[(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoyl]oxymethyl]-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate |
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| PubChem CID | 162269969 |
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| Molecular Formula | C20H35N3O11 |
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| Molecular Weight | 493.51 g/mol |
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| Exact Mass | 493.23 |
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| IUPAC Name | 4-(diaminomethylideneamino)butyl 2-[[(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoyl]oxymethyl]-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate |
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| SMILES | COCCOC(=O)OCC(C)(COC(=O)[C@H](C)OC(=O)[C@H](C)O)C(=O)OCCCCN=C(N)N |
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| InChI | InChI=1S/C20H35N3O11/c1-13(24)15(25)34-14(2)16(26)32-11-20(3,12-33-19(28)31-10-9-29-4)17(27)30-8-6-5-7-23-18(21)22/h13-14,24H,5-12H2,1-4H3,(H4,21,22,23)/t13-,14-,20?/m0/s1 |
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| InChIKey | LFYFHGKHAUHKRE-JWDIZXQDSA-N |
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| XLogP | -0.76 |
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| TPSA | 208.29 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 493.51 |
| LogP ≤ 5 | -0.76 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 4-(diaminomethylideneamino)butyl 2-[[(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoyl]oxymethyl]-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate?
The IUPAC name of 4-(diaminomethylideneamino)butyl 2-[[(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoyl]oxymethyl]-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate (CID 162269969) is 4-(diaminomethylideneamino)butyl 2-[[(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoyl]oxymethyl]-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate.
What is the SMILES notation for 4-(diaminomethylideneamino)butyl 2-[[(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoyl]oxymethyl]-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate?
The canonical SMILES for 4-(diaminomethylideneamino)butyl 2-[[(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoyl]oxymethyl]-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate is COCCOC(=O)OCC(C)(COC(=O)[C@H](C)OC(=O)[C@H](C)O)C(=O)OCCCCN=C(N)N.
What is the InChIKey of 4-(diaminomethylideneamino)butyl 2-[[(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoyl]oxymethyl]-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate?
The InChIKey is LFYFHGKHAUHKRE-JWDIZXQDSA-N. The full InChI is InChI=1S/C20H35N3O11/c1-13(24)15(25)34-14(2)16(26)32-11-20(3,12-33-19(28)31-10-9-29-4)17(27)30-8-6-5-7-23-18(21)22/h13-14,24H,5-12H2,1-4H3,(H4,21,22,23)/t13-,14-,20?/m0/s1.
What are the key properties of 4-(diaminomethylideneamino)butyl 2-[[(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoyl]oxymethyl]-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate?
4-(diaminomethylideneamino)butyl 2-[[(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoyl]oxymethyl]-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate has a molecular weight of 493.51 g/mol, XLogP of -0.76, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diaminomethylideneamino)butyl 2-[[(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoyl]oxymethyl]-3-(2-methoxyethoxycarbonyloxy)-2-methylpropanoate is sourced from PubChem (CID 162269969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).