methyl 3-[2-[bis(3-methoxy-3-oxopropyl)amino]propylamino]propanoate

C15H28N2O6 — CID 90207627

IUPACmethyl 3-[2-[bis(3-methoxy-3-oxopropyl)amino]propylamino]propanoate
SMILESCOC(=O)CCNCC(C)N(CCC(=O)OC)CCC(=O)OC
InChIInChI=1S/C15H28N2O6/c1-12(11-16-8-5-13(18)21-2)17(9-6-14(19)22-3)10-7-15(20)23-4/h12,16H,5-11H2,1-4H3
InChIKeyWVXZDWVDHQIKAJ-UHFFFAOYSA-N
MW332.40 g/mol
LogP-0.04
Rot. Bonds12

About methyl 3-[2-[bis(3-methoxy-3-oxopropyl)amino]propylamino]propanoate

methyl 3-[2-[bis(3-methoxy-3-oxopropyl)amino]propylamino]propanoate (PubChem CID 90207627) has the molecular formula C15H28N2O6 and a molecular weight of 332.40 g/mol. Its IUPAC name is methyl 3-[2-[bis(3-methoxy-3-oxopropyl)amino]propylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[bis(3-methoxy-3-oxopropyl)amino]propylamino]propanoate
PubChem CID90207627
Molecular FormulaC15H28N2O6
Molecular Weight332.40 g/mol
Exact Mass332.19
IUPAC Namemethyl 3-[2-[bis(3-methoxy-3-oxopropyl)amino]propylamino]propanoate
SMILESCOC(=O)CCNCC(C)N(CCC(=O)OC)CCC(=O)OC
InChIInChI=1S/C15H28N2O6/c1-12(11-16-8-5-13(18)21-2)17(9-6-14(19)22-3)10-7-15(20)23-4/h12,16H,5-11H2,1-4H3
InChIKeyWVXZDWVDHQIKAJ-UHFFFAOYSA-N
XLogP-0.04
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[bis(3-methoxy-3-oxopropyl)amino]propylamino]propanoate?
The IUPAC name of methyl 3-[2-[bis(3-methoxy-3-oxopropyl)amino]propylamino]propanoate (CID 90207627) is methyl 3-[2-[bis(3-methoxy-3-oxopropyl)amino]propylamino]propanoate.
What is the SMILES notation for methyl 3-[2-[bis(3-methoxy-3-oxopropyl)amino]propylamino]propanoate?
The canonical SMILES for methyl 3-[2-[bis(3-methoxy-3-oxopropyl)amino]propylamino]propanoate is COC(=O)CCNCC(C)N(CCC(=O)OC)CCC(=O)OC.
What is the InChIKey of methyl 3-[2-[bis(3-methoxy-3-oxopropyl)amino]propylamino]propanoate?
The InChIKey is WVXZDWVDHQIKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O6/c1-12(11-16-8-5-13(18)21-2)17(9-6-14(19)22-3)10-7-15(20)23-4/h12,16H,5-11H2,1-4H3.
What are the key properties of methyl 3-[2-[bis(3-methoxy-3-oxopropyl)amino]propylamino]propanoate?
methyl 3-[2-[bis(3-methoxy-3-oxopropyl)amino]propylamino]propanoate has a molecular weight of 332.40 g/mol, XLogP of -0.04, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[bis(3-methoxy-3-oxopropyl)amino]propylamino]propanoate is sourced from PubChem (CID 90207627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).