Methyl 3-[3-aminopropyl(propan-2-yl)amino]propanoate;methyl 3-[(3-methoxy-3-oxopropyl)-[3-[(3-methoxy-3-oxopropyl)-propan-2-ylamino]propyl]amino]propanoate;methyl 3-[(3-methoxy-3-oxopropyl)-(5-methylhexyl)amino]propanoate;methyl 3-[3-[(3-methoxy-3-oxopropyl)-propan-2-ylamino]propylamino]propanoate;methyl 9-methyldecanoate
C69H137N7O18 — CID 159622506
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACmethyl 3-[3-aminopropyl(propan-2-yl)amino]propanoate;methyl 3-[(3-methoxy-3-oxopropyl)-[3-[(3-methoxy-3-oxopropyl)-propan-2-ylamino]propyl]amino]propanoate;methyl 3-[(3-methoxy-3-oxopropyl)-(5-methylhexyl)amino]propanoate;methyl 3-[3-[(3-methoxy-3-oxopropyl)-propan-2-ylamino]propylamino]propanoate;methyl 9-methyldecanoate
SMILESCOC(=O)CCCCCCCC(C)C.COC(=O)CCN(CCCCC(C)C)CCC(=O)OC.COC(=O)CCN(CCCN(CCC(=O)OC)C(C)C)CCC(=O)OC.COC(=O)CCN(CCCN)C(C)C.COC(=O)CCNCCCN(CCC(=O)OC)C(C)C
InChIInChI=1S/C18H34N2O6.C15H29NO4.C14H28N2O4.C12H24O2.C10H22N2O2/c1-15(2)20(14-9-18(23)26-5)11-6-10-19(12-7-16(21)24-3)13-8-17(22)25-4;1-13(2)7-5-6-10-16(11-8-14(17)19-3)12-9-15(18)20-4;1-12(2)16(11-7-14(18)20-4)10-5-8-15-9-6-13(17)19-3;1-11(2)9-7-5-4-6-8-10-12(13)14-3;1-9(2)12(7-4-6-11)8-5-10(13)14-3/h15H,6-14H2,1-5H3;13H,5-12H2,1-4H3;12,15H,5-11H2,1-4H3;11H,4-10H2,1-3H3;9H,4-8,11H2,1-3H3
InChIKeyMOBJILYSUMRIDW-UHFFFAOYSA-N
MW1352.89 g/mol
LogP8.28
Rot. Bonds51
About Methyl 3-[3-aminopropyl(propan-2-yl)amino]propanoate;methyl 3-[(3-methoxy-3-oxopropyl)-[3-[(3-methoxy-3-oxopropyl)-propan-2-ylamino]propyl]amino]propanoate;methyl 3-[(3-methoxy-3-oxopropyl)-(5-methylhexyl)amino]propanoate;methyl 3-[3-[(3-methoxy-3-oxopropyl)-propan-2-ylamino]propylamino]propanoate;methyl 9-methyldecanoate
Methyl 3-[3-aminopropyl(propan-2-yl)amino]propanoate;methyl 3-[(3-methoxy-3-oxopropyl)-[3-[(3-methoxy-3-oxopropyl)-propan-2-ylamino]propyl]amino]propanoate;methyl 3-[(3-methoxy-3-oxopropyl)-(5-methylhexyl)amino]propanoate;methyl 3-[3-[(3-methoxy-3-oxopropyl)-propan-2-ylamino]propylamino]propanoate;methyl 9-methyldecanoate (PubChem CID 159622506) has the molecular formula C69H137N7O18 and a molecular weight of 1352.89 g/mol. Its IUPAC name is methyl 3-[3-aminopropyl(propan-2-yl)amino]propanoate;methyl 3-[(3-methoxy-3-oxopropyl)-[3-[(3-methoxy-3-oxopropyl)-propan-2-ylamino]propyl]amino]propanoate;methyl 3-[(3-methoxy-3-oxopropyl)-(5-methylhexyl)amino]propanoate;methyl 3-[3-[(3-methoxy-3-oxopropyl)-propan-2-ylamino]propylamino]propanoate;methyl 9-methyldecanoate.
Molecular Properties
| Compound Name | Methyl 3-[3-aminopropyl(propan-2-yl)amino]propanoate;methyl 3-[(3-methoxy-3-oxopropyl)-[3-[(3-methoxy-3-oxopropyl)-propan-2-ylamino]propyl]amino]propanoate;methyl 3-[(3-methoxy-3-oxopropyl)-(5-methylhexyl)amino]propanoate;methyl 3-[3-[(3-methoxy-3-oxopropyl)-propan-2-ylamino]propylamino]propanoate;methyl 9-methyldecanoate |
|---|---|
| PubChem CID | 159622506 |
| Molecular Formula | C69H137N7O18 |
| Molecular Weight | 1352.89 g/mol |
| Exact Mass | 1352.00 |
| IUPAC Name | methyl 3-[3-aminopropyl(propan-2-yl)amino]propanoate;methyl 3-[(3-methoxy-3-oxopropyl)-[3-[(3-methoxy-3-oxopropyl)-propan-2-ylamino]propyl]amino]propanoate;methyl 3-[(3-methoxy-3-oxopropyl)-(5-methylhexyl)amino]propanoate;methyl 3-[3-[(3-methoxy-3-oxopropyl)-propan-2-ylamino]propylamino]propanoate;methyl 9-methyldecanoate |
| SMILES | COC(=O)CCCCCCCC(C)C.COC(=O)CCN(CCCCC(C)C)CCC(=O)OC.COC(=O)CCN(CCCN(CCC(=O)OC)C(C)C)CCC(=O)OC.COC(=O)CCN(CCCN)C(C)C.COC(=O)CCNCCCN(CCC(=O)OC)C(C)C |
| InChI | InChI=1S/C18H34N2O6.C15H29NO4.C14H28N2O4.C12H24O2.C10H22N2O2/c1-15(2)20(14-9-18(23)26-5)11-6-10-19(12-7-16(21)24-3)13-8-17(22)25-4;1-13(2)7-5-6-10-16(11-8-14(17)19-3)12-9-15(18)20-4;1-12(2)16(11-7-14(18)20-4)10-5-8-15-9-6-13(17)19-3;1-11(2)9-7-5-4-6-8-10-12(13)14-3;1-9(2)12(7-4-6-11)8-5-10(13)14-3/h15H,6-14H2,1-5H3;13H,5-12H2,1-4H3;12,15H,5-11H2,1-4H3;11H,4-10H2,1-3H3;9H,4-8,11H2,1-3H3 |
| InChIKey | MOBJILYSUMRIDW-UHFFFAOYSA-N |
| XLogP | 8.28 |
| TPSA | 290.95 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 51 |
| Heavy Atoms | 94 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1352.89 |
| LogP ≤ 5 | 8.28 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 25 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Methyl 3-[3-aminopropyl(propan-2-yl)amino]propanoate;methyl 3-[(3-methoxy-3-oxopropyl)-[3-[(3-methoxy-3-oxopropyl)-propan-2-ylamino]propyl]amino]propanoate;methyl 3-[(3-methoxy-3-oxopropyl)-(5-methylhexyl)amino]propanoate;methyl 3-[3-[(3-methoxy-3-oxopropyl)-propan-2-ylamino]propylamino]propanoate;methyl 9-methyldecanoate?
The IUPAC name of Methyl 3-[3-aminopropyl(propan-2-yl)amino]propanoate;methyl 3-[(3-methoxy-3-oxopropyl)-[3-[(3-methoxy-3-oxopropyl)-propan-2-ylamino]propyl]amino]propanoate;methyl 3-[(3-methoxy-3-oxopropyl)-(5-methylhexyl)amino]propanoate;methyl 3-[3-[(3-methoxy-3-oxopropyl)-propan-2-ylamino]propylamino]propanoate;methyl 9-methyldecanoate (CID 159622506) is methyl 3-[3-aminopropyl(propan-2-yl)amino]propanoate;methyl 3-[(3-methoxy-3-oxopropyl)-[3-[(3-methoxy-3-oxopropyl)-propan-2-ylamino]propyl]amino]propanoate;methyl 3-[(3-methoxy-3-oxopropyl)-(5-methylhexyl)amino]propanoate;methyl 3-[3-[(3-methoxy-3-oxopropyl)-propan-2-ylamino]propylamino]propanoate;methyl 9-methyldecanoate.
What is the SMILES notation for Methyl 3-[3-aminopropyl(propan-2-yl)amino]propanoate;methyl 3-[(3-methoxy-3-oxopropyl)-[3-[(3-methoxy-3-oxopropyl)-propan-2-ylamino]propyl]amino]propanoate;methyl 3-[(3-methoxy-3-oxopropyl)-(5-methylhexyl)amino]propanoate;methyl 3-[3-[(3-methoxy-3-oxopropyl)-propan-2-ylamino]propylamino]propanoate;methyl 9-methyldecanoate?
The canonical SMILES for Methyl 3-[3-aminopropyl(propan-2-yl)amino]propanoate;methyl 3-[(3-methoxy-3-oxopropyl)-[3-[(3-methoxy-3-oxopropyl)-propan-2-ylamino]propyl]amino]propanoate;methyl 3-[(3-methoxy-3-oxopropyl)-(5-methylhexyl)amino]propanoate;methyl 3-[3-[(3-methoxy-3-oxopropyl)-propan-2-ylamino]propylamino]propanoate;methyl 9-methyldecanoate is COC(=O)CCCCCCCC(C)C.COC(=O)CCN(CCCCC(C)C)CCC(=O)OC.COC(=O)CCN(CCCN(CCC(=O)OC)C(C)C)CCC(=O)OC.COC(=O)CCN(CCCN)C(C)C.COC(=O)CCNCCCN(CCC(=O)OC)C(C)C.
What is the InChIKey of Methyl 3-[3-aminopropyl(propan-2-yl)amino]propanoate;methyl 3-[(3-methoxy-3-oxopropyl)-[3-[(3-methoxy-3-oxopropyl)-propan-2-ylamino]propyl]amino]propanoate;methyl 3-[(3-methoxy-3-oxopropyl)-(5-methylhexyl)amino]propanoate;methyl 3-[3-[(3-methoxy-3-oxopropyl)-propan-2-ylamino]propylamino]propanoate;methyl 9-methyldecanoate?
The InChIKey is MOBJILYSUMRIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O6.C15H29NO4.C14H28N2O4.C12H24O2.C10H22N2O2/c1-15(2)20(14-9-18(23)26-5)11-6-10-19(12-7-16(21)24-3)13-8-17(22)25-4;1-13(2)7-5-6-10-16(11-8-14(17)19-3)12-9-15(18)20-4;1-12(2)16(11-7-14(18)20-4)10-5-8-15-9-6-13(17)19-3;1-11(2)9-7-5-4-6-8-10-12(13)14-3;1-9(2)12(7-4-6-11)8-5-10(13)14-3/h15H,6-14H2,1-5H3;13H,5-12H2,1-4H3;12,15H,5-11H2,1-4H3;11H,4-10H2,1-3H3;9H,4-8,11H2,1-3H3.
What are the key properties of Methyl 3-[3-aminopropyl(propan-2-yl)amino]propanoate;methyl 3-[(3-methoxy-3-oxopropyl)-[3-[(3-methoxy-3-oxopropyl)-propan-2-ylamino]propyl]amino]propanoate;methyl 3-[(3-methoxy-3-oxopropyl)-(5-methylhexyl)amino]propanoate;methyl 3-[3-[(3-methoxy-3-oxopropyl)-propan-2-ylamino]propylamino]propanoate;methyl 9-methyldecanoate?
Methyl 3-[3-aminopropyl(propan-2-yl)amino]propanoate;methyl 3-[(3-methoxy-3-oxopropyl)-[3-[(3-methoxy-3-oxopropyl)-propan-2-ylamino]propyl]amino]propanoate;methyl 3-[(3-methoxy-3-oxopropyl)-(5-methylhexyl)amino]propanoate;methyl 3-[3-[(3-methoxy-3-oxopropyl)-propan-2-ylamino]propylamino]propanoate;methyl 9-methyldecanoate has a molecular weight of 1352.89 g/mol, XLogP of 8.28, 51 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 3-[3-aminopropyl(propan-2-yl)amino]propanoate;methyl 3-[(3-methoxy-3-oxopropyl)-[3-[(3-methoxy-3-oxopropyl)-propan-2-ylamino]propyl]amino]propanoate;methyl 3-[(3-methoxy-3-oxopropyl)-(5-methylhexyl)amino]propanoate;methyl 3-[3-[(3-methoxy-3-oxopropyl)-propan-2-ylamino]propylamino]propanoate;methyl 9-methyldecanoate is sourced from PubChem (CID 159622506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159622506 — identifiers, structure, computed properties (public domain)
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