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

C15H28N2O5 — CID 91709719

IUPACpentyl 2-[2-[methoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
SMILESCCCCCOC(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)OC
InChIInChI=1S/C15H28N2O5/c1-7-8-9-10-22-14(19)12(3)16(4)13(18)11(2)17(5)15(20)21-6/h11-12H,7-10H2,1-6H3
InChIKeyJOJRVYFHGCHURK-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.65
Rot. Bonds8

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

pentyl 2-[2-[methoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate (PubChem CID 91709719) has the molecular formula C15H28N2O5 and a molecular weight of 316.40 g/mol. Its IUPAC name is pentyl 2-[2-[methoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate.

Molecular Properties

Compound Namepentyl 2-[2-[methoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
PubChem CID91709719
Molecular FormulaC15H28N2O5
Molecular Weight316.40 g/mol
Exact Mass316.20
IUPAC Namepentyl 2-[2-[methoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
SMILESCCCCCOC(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)OC
InChIInChI=1S/C15H28N2O5/c1-7-8-9-10-22-14(19)12(3)16(4)13(18)11(2)17(5)15(20)21-6/h11-12H,7-10H2,1-6H3
InChIKeyJOJRVYFHGCHURK-UHFFFAOYSA-N
XLogP1.65
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.65
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 pentyl 2-[2-[methoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
The IUPAC name of pentyl 2-[2-[methoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate (CID 91709719) is pentyl 2-[2-[methoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate.
What is the SMILES notation for pentyl 2-[2-[methoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
The canonical SMILES for pentyl 2-[2-[methoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate is CCCCCOC(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)OC.
What is the InChIKey of pentyl 2-[2-[methoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
The InChIKey is JOJRVYFHGCHURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O5/c1-7-8-9-10-22-14(19)12(3)16(4)13(18)11(2)17(5)15(20)21-6/h11-12H,7-10H2,1-6H3.
What are the key properties of pentyl 2-[2-[methoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
pentyl 2-[2-[methoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate has a molecular weight of 316.40 g/mol, XLogP of 1.65, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[2-[methoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate is sourced from PubChem (CID 91709719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).