octadecyl 2-[methyl(2-methylpropoxycarbonyl)amino]propanoate

C27H53NO4 — CID 91722858

IUPACoctadecyl 2-[methyl(2-methylpropoxycarbonyl)amino]propanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(C)N(C)C(=O)OCC(C)C
InChIInChI=1S/C27H53NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31-26(29)25(4)28(5)27(30)32-23-24(2)3/h24-25H,6-23H2,1-5H3
InChIKeyVZHLOYJLJQBYGP-UHFFFAOYSA-N
MW455.72 g/mol
LogP7.90
Rot. Bonds21

About octadecyl 2-[methyl(2-methylpropoxycarbonyl)amino]propanoate

octadecyl 2-[methyl(2-methylpropoxycarbonyl)amino]propanoate (PubChem CID 91722858) has the molecular formula C27H53NO4 and a molecular weight of 455.72 g/mol. Its IUPAC name is octadecyl 2-[methyl(2-methylpropoxycarbonyl)amino]propanoate.

Molecular Properties

Compound Nameoctadecyl 2-[methyl(2-methylpropoxycarbonyl)amino]propanoate
PubChem CID91722858
Molecular FormulaC27H53NO4
Molecular Weight455.72 g/mol
Exact Mass455.40
IUPAC Nameoctadecyl 2-[methyl(2-methylpropoxycarbonyl)amino]propanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(C)N(C)C(=O)OCC(C)C
InChIInChI=1S/C27H53NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31-26(29)25(4)28(5)27(30)32-23-24(2)3/h24-25H,6-23H2,1-5H3
InChIKeyVZHLOYJLJQBYGP-UHFFFAOYSA-N
XLogP7.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.72
LogP ≤ 57.90
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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Related Compounds

octadecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729786
octyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729777
tetradecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729783
undecyl 2-[decoxycarbonyl(methyl)amino]propanoate
CID 91737902
decyl 2-[butoxycarbonyl(methyl)amino]propanoate
CID 91722884
decyl 2-[methyl(propoxycarbonyl)amino]propanoate
CID 91718697
dodecyl 3-methyl-2-[methyl(2-methylpropoxycarbonyl)amino]butanoate
CID 91729943
decyl 2-[(3-chloro-2-methylpropoxy)carbonyl-methylamino]propanoate
CID 91731593
hexyl 2-[3-chloropropoxycarbonyl(methyl)amino]propanoate
CID 91727204
tetradecyl 2-[methyl(prop-2-enoxycarbonyl)amino]propanoate
CID 91717715
hexadecyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]propanoate
CID 91725916
pentadecyl 2-[methyl(prop-2-ynoxycarbonyl)amino]propanoate
CID 91716793

Frequently Asked Questions

What is the IUPAC name of octadecyl 2-[methyl(2-methylpropoxycarbonyl)amino]propanoate?
The IUPAC name of octadecyl 2-[methyl(2-methylpropoxycarbonyl)amino]propanoate (CID 91722858) is octadecyl 2-[methyl(2-methylpropoxycarbonyl)amino]propanoate.
What is the SMILES notation for octadecyl 2-[methyl(2-methylpropoxycarbonyl)amino]propanoate?
The canonical SMILES for octadecyl 2-[methyl(2-methylpropoxycarbonyl)amino]propanoate is CCCCCCCCCCCCCCCCCCOC(=O)C(C)N(C)C(=O)OCC(C)C.
What is the InChIKey of octadecyl 2-[methyl(2-methylpropoxycarbonyl)amino]propanoate?
The InChIKey is VZHLOYJLJQBYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31-26(29)25(4)28(5)27(30)32-23-24(2)3/h24-25H,6-23H2,1-5H3.
What are the key properties of octadecyl 2-[methyl(2-methylpropoxycarbonyl)amino]propanoate?
octadecyl 2-[methyl(2-methylpropoxycarbonyl)amino]propanoate has a molecular weight of 455.72 g/mol, XLogP of 7.90, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-[methyl(2-methylpropoxycarbonyl)amino]propanoate is sourced from PubChem (CID 91722858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).