hexyl 2-[2-[methoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate

C16H30N2O5 — CID 91709721

IUPAChexyl 2-[2-[methoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
SMILESCCCCCCOC(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)OC
InChIInChI=1S/C16H30N2O5/c1-7-8-9-10-11-23-15(20)13(3)17(4)14(19)12(2)18(5)16(21)22-6/h12-13H,7-11H2,1-6H3
InChIKeyCGKIAOUMCOMFLG-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.04
Rot. Bonds9

About hexyl 2-[2-[methoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate

hexyl 2-[2-[methoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate (PubChem CID 91709721) has the molecular formula C16H30N2O5 and a molecular weight of 330.43 g/mol. Its IUPAC name is hexyl 2-[2-[methoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate.

Molecular Properties

Compound Namehexyl 2-[2-[methoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
PubChem CID91709721
Molecular FormulaC16H30N2O5
Molecular Weight330.43 g/mol
Exact Mass330.22
IUPAC Namehexyl 2-[2-[methoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
SMILESCCCCCCOC(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)OC
InChIInChI=1S/C16H30N2O5/c1-7-8-9-10-11-23-15(20)13(3)17(4)14(19)12(2)18(5)16(21)22-6/h12-13H,7-11H2,1-6H3
InChIKeyCGKIAOUMCOMFLG-UHFFFAOYSA-N
XLogP2.04
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexyl 2-[2-[methoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
The IUPAC name of hexyl 2-[2-[methoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate (CID 91709721) is hexyl 2-[2-[methoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate.
What is the SMILES notation for hexyl 2-[2-[methoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
The canonical SMILES for hexyl 2-[2-[methoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate is CCCCCCOC(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)OC.
What is the InChIKey of hexyl 2-[2-[methoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
The InChIKey is CGKIAOUMCOMFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O5/c1-7-8-9-10-11-23-15(20)13(3)17(4)14(19)12(2)18(5)16(21)22-6/h12-13H,7-11H2,1-6H3.
What are the key properties of hexyl 2-[2-[methoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
hexyl 2-[2-[methoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate has a molecular weight of 330.43 g/mol, XLogP of 2.04, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-[2-[methoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate is sourced from PubChem (CID 91709721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).