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

C16H28N2O5 — CID 91713145

IUPACpentyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
SMILESC=COC(=O)N(C)C(C)C(=O)N(C)C(C)C(=O)OCCCCC
InChIInChI=1S/C16H28N2O5/c1-7-9-10-11-23-15(20)13(4)17(5)14(19)12(3)18(6)16(21)22-8-2/h8,12-13H,2,7,9-11H2,1,3-6H3
InChIKeyPVECRAZGQBQFBI-UHFFFAOYSA-N
MW328.41 g/mol
LogP2.17
Rot. Bonds9

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

pentyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate (PubChem CID 91713145) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is pentyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate.

Molecular Properties

Compound Namepentyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
PubChem CID91713145
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Namepentyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
SMILESC=COC(=O)N(C)C(C)C(=O)N(C)C(C)C(=O)OCCCCC
InChIInChI=1S/C16H28N2O5/c1-7-9-10-11-23-15(20)13(4)17(5)14(19)12(3)18(6)16(21)22-8-2/h8,12-13H,2,7,9-11H2,1,3-6H3
InChIKeyPVECRAZGQBQFBI-UHFFFAOYSA-N
XLogP2.17
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
The IUPAC name of pentyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate (CID 91713145) is pentyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate.
What is the SMILES notation for pentyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
The canonical SMILES for pentyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate is C=COC(=O)N(C)C(C)C(=O)N(C)C(C)C(=O)OCCCCC.
What is the InChIKey of pentyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
The InChIKey is PVECRAZGQBQFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O5/c1-7-9-10-11-23-15(20)13(4)17(5)14(19)12(3)18(6)16(21)22-8-2/h8,12-13H,2,7,9-11H2,1,3-6H3.
What are the key properties of pentyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
pentyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate has a molecular weight of 328.41 g/mol, XLogP of 2.17, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate is sourced from PubChem (CID 91713145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).