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

C23H42N2O5 — CID 91713144

IUPACdodecyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
SMILESC=COC(=O)N(C)C(C)C(=O)N(C)C(C)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C23H42N2O5/c1-7-9-10-11-12-13-14-15-16-17-18-30-22(27)20(4)24(5)21(26)19(3)25(6)23(28)29-8-2/h8,19-20H,2,7,9-18H2,1,3-6H3
InChIKeyYLIKDWITTNOZJL-UHFFFAOYSA-N
MW426.60 g/mol
LogP4.90
Rot. Bonds16

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

dodecyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate (PubChem CID 91713144) has the molecular formula C23H42N2O5 and a molecular weight of 426.60 g/mol. Its IUPAC name is dodecyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate.

Molecular Properties

Compound Namedodecyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
PubChem CID91713144
Molecular FormulaC23H42N2O5
Molecular Weight426.60 g/mol
Exact Mass426.31
IUPAC Namedodecyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
SMILESC=COC(=O)N(C)C(C)C(=O)N(C)C(C)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C23H42N2O5/c1-7-9-10-11-12-13-14-15-16-17-18-30-22(27)20(4)24(5)21(26)19(3)25(6)23(28)29-8-2/h8,19-20H,2,7,9-18H2,1,3-6H3
InChIKeyYLIKDWITTNOZJL-UHFFFAOYSA-N
XLogP4.90
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.60
LogP ≤ 54.90
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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Related Compounds

Sarcosylsarcosine, N-ethoxycarbonyl-, octyl ester
CID 91709613
Sarcosylsarcosine, N-ethoxycarbonyl-, nonyl ester
CID 91709614
Sarcosylsarcosine, N-ethoxycarbonyl-, undecyl ester
CID 91709615
DL-Alanine, N-methyl-N-(vinyloxycarbonyl)-, heptyl ester
CID 91713174
DL-Alanine, N-methyl-N-(vinyloxycarbonyl)-, octyl ester
CID 91713199
DL-Alanine, N-methyl-N-(vinyloxycarbonyl)-, nonyl ester
CID 91713200
Sarcosylsarcosine, n-propoxycarbonyl-, octyl ester
CID 91714234
Sarcosylsarcosine, n-propoxycarbonyl-, nonyl ester
CID 91714235
Sarcosylsarcosine, n-propoxycarbonyl-, decyl ester
CID 91714236
Sarcosylsarcosine, n-propoxycarbonyl-, undecyl ester
CID 91714237
Sarcosylsarcosine, n-propoxycarbonyl-,dodecyl ester
CID 91714238
DL-Valine, N-methyl-N-(vinyloxycarbonyl)-, nonyl ester
CID 91714346

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
The IUPAC name of dodecyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate (CID 91713144) is dodecyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate.
What is the SMILES notation for dodecyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
The canonical SMILES for dodecyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate is C=COC(=O)N(C)C(C)C(=O)N(C)C(C)C(=O)OCCCCCCCCCCCC.
What is the InChIKey of dodecyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
The InChIKey is YLIKDWITTNOZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N2O5/c1-7-9-10-11-12-13-14-15-16-17-18-30-22(27)20(4)24(5)21(26)19(3)25(6)23(28)29-8-2/h8,19-20H,2,7,9-18H2,1,3-6H3.
What are the key properties of dodecyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
dodecyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate has a molecular weight of 426.60 g/mol, XLogP of 4.90, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate is sourced from PubChem (CID 91713144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).