2-methylpropyl 2-[hexoxycarbonyl(methyl)amino]propanoate

C15H29NO4 — CID 91729773

IUPAC2-methylpropyl 2-[hexoxycarbonyl(methyl)amino]propanoate
SMILESCCCCCCOC(=O)N(C)C(C)C(=O)OCC(C)C
InChIInChI=1S/C15H29NO4/c1-6-7-8-9-10-19-15(18)16(5)13(4)14(17)20-11-12(2)3/h12-13H,6-11H2,1-5H3
InChIKeyGEJZLUVDLBSGQP-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.22
Rot. Bonds9

About 2-methylpropyl 2-[hexoxycarbonyl(methyl)amino]propanoate

2-methylpropyl 2-[hexoxycarbonyl(methyl)amino]propanoate (PubChem CID 91729773) has the molecular formula C15H29NO4 and a molecular weight of 287.40 g/mol. Its IUPAC name is 2-methylpropyl 2-[hexoxycarbonyl(methyl)amino]propanoate.

Molecular Properties

Compound Name2-methylpropyl 2-[hexoxycarbonyl(methyl)amino]propanoate
PubChem CID91729773
Molecular FormulaC15H29NO4
Molecular Weight287.40 g/mol
Exact Mass287.21
IUPAC Name2-methylpropyl 2-[hexoxycarbonyl(methyl)amino]propanoate
SMILESCCCCCCOC(=O)N(C)C(C)C(=O)OCC(C)C
InChIInChI=1S/C15H29NO4/c1-6-7-8-9-10-19-15(18)16(5)13(4)14(17)20-11-12(2)3/h12-13H,6-11H2,1-5H3
InChIKeyGEJZLUVDLBSGQP-UHFFFAOYSA-N
XLogP3.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-methylpropyl 2-[hexoxycarbonyl(methyl)amino]propanoate?
The IUPAC name of 2-methylpropyl 2-[hexoxycarbonyl(methyl)amino]propanoate (CID 91729773) is 2-methylpropyl 2-[hexoxycarbonyl(methyl)amino]propanoate.
What is the SMILES notation for 2-methylpropyl 2-[hexoxycarbonyl(methyl)amino]propanoate?
The canonical SMILES for 2-methylpropyl 2-[hexoxycarbonyl(methyl)amino]propanoate is CCCCCCOC(=O)N(C)C(C)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-[hexoxycarbonyl(methyl)amino]propanoate?
The InChIKey is GEJZLUVDLBSGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO4/c1-6-7-8-9-10-19-15(18)16(5)13(4)14(17)20-11-12(2)3/h12-13H,6-11H2,1-5H3.
What are the key properties of 2-methylpropyl 2-[hexoxycarbonyl(methyl)amino]propanoate?
2-methylpropyl 2-[hexoxycarbonyl(methyl)amino]propanoate has a molecular weight of 287.40 g/mol, XLogP of 3.22, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[hexoxycarbonyl(methyl)amino]propanoate is sourced from PubChem (CID 91729773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).