4-methylpentyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate

C15H28N2O5 — CID 91709610

IUPAC4-methylpentyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate
SMILESCCOC(=O)N(C)CC(=O)N(C)CC(=O)OCCCC(C)C
InChIInChI=1S/C15H28N2O5/c1-6-21-15(20)17(5)10-13(18)16(4)11-14(19)22-9-7-8-12(2)3/h12H,6-11H2,1-5H3
InChIKeyLKGMQIGSVUYJAL-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.51
Rot. Bonds9

About 4-methylpentyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate

4-methylpentyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate (PubChem CID 91709610) has the molecular formula C15H28N2O5 and a molecular weight of 316.40 g/mol. Its IUPAC name is 4-methylpentyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate.

Molecular Properties

Compound Name4-methylpentyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate
PubChem CID91709610
Molecular FormulaC15H28N2O5
Molecular Weight316.40 g/mol
Exact Mass316.20
IUPAC Name4-methylpentyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate
SMILESCCOC(=O)N(C)CC(=O)N(C)CC(=O)OCCCC(C)C
InChIInChI=1S/C15H28N2O5/c1-6-21-15(20)17(5)10-13(18)16(4)11-14(19)22-9-7-8-12(2)3/h12H,6-11H2,1-5H3
InChIKeyLKGMQIGSVUYJAL-UHFFFAOYSA-N
XLogP1.51
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.51
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 4-methylpentyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate?
The IUPAC name of 4-methylpentyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate (CID 91709610) is 4-methylpentyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate.
What is the SMILES notation for 4-methylpentyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate?
The canonical SMILES for 4-methylpentyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate is CCOC(=O)N(C)CC(=O)N(C)CC(=O)OCCCC(C)C.
What is the InChIKey of 4-methylpentyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate?
The InChIKey is LKGMQIGSVUYJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O5/c1-6-21-15(20)17(5)10-13(18)16(4)11-14(19)22-9-7-8-12(2)3/h12H,6-11H2,1-5H3.
What are the key properties of 4-methylpentyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate?
4-methylpentyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate has a molecular weight of 316.40 g/mol, XLogP of 1.51, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate is sourced from PubChem (CID 91709610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).