tridecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate

C22H41NO4 — CID 91714350

IUPACtridecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate
SMILESC=COC(=O)N(C)C(C(=O)OCCCCCCCCCCCCC)C(C)C
InChIInChI=1S/C22H41NO4/c1-6-8-9-10-11-12-13-14-15-16-17-18-27-21(24)20(19(3)4)23(5)22(25)26-7-2/h7,19-20H,2,6,8-18H2,1,3-5H3
InChIKeyOQXBGIHHESCAIN-UHFFFAOYSA-N
MW383.57 g/mol
LogP6.08
Rot. Bonds16

About tridecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate

tridecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate (PubChem CID 91714350) has the molecular formula C22H41NO4 and a molecular weight of 383.57 g/mol. Its IUPAC name is tridecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Nametridecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate
PubChem CID91714350
Molecular FormulaC22H41NO4
Molecular Weight383.57 g/mol
Exact Mass383.30
IUPAC Nametridecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate
SMILESC=COC(=O)N(C)C(C(=O)OCCCCCCCCCCCCC)C(C)C
InChIInChI=1S/C22H41NO4/c1-6-8-9-10-11-12-13-14-15-16-17-18-27-21(24)20(19(3)4)23(5)22(25)26-7-2/h7,19-20H,2,6,8-18H2,1,3-5H3
InChIKeyOQXBGIHHESCAIN-UHFFFAOYSA-N
XLogP6.08
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.57
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tridecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Alanine, N-methyl-N-methoxycarbonyl-, undecyl ester
CID 91709718
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
DL-Valine, N-methyl-N-(vinyloxycarbonyl)-, nonyl ester
CID 91714346
DL-Valine, N-methyl-N-(vinyloxycarbonyl)-, decyl ester
CID 91714347
DL-Valine, N-methyl-N-(vinyloxycarbonyl)-, undecyl ester
CID 91714348
DL-Valine, N-methyl-N-(vinyloxycarbonyl)-, dodecyl ester
CID 91714349
DL-Valine, N-methyl-N-(vinyloxycarbonyl)-, tetradecyl ester
CID 91714351
DL-Valine, N-methyl-N-(vinyloxycarbonyl)-, pentadecyl ester
CID 91714352
DL-Valine, N-methyl-N-(vinyloxycarbonyl)-, hexadecyl ester
CID 91714353
DL-Valine, N-methyl-N-(vinyloxycarbonyl)-, heptadecyl ester
CID 91714354

Frequently Asked Questions

What is the IUPAC name of tridecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate?
The IUPAC name of tridecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate (CID 91714350) is tridecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate.
What is the SMILES notation for tridecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate?
The canonical SMILES for tridecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate is C=COC(=O)N(C)C(C(=O)OCCCCCCCCCCCCC)C(C)C.
What is the InChIKey of tridecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate?
The InChIKey is OQXBGIHHESCAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO4/c1-6-8-9-10-11-12-13-14-15-16-17-18-27-21(24)20(19(3)4)23(5)22(25)26-7-2/h7,19-20H,2,6,8-18H2,1,3-5H3.
What are the key properties of tridecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate?
tridecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate has a molecular weight of 383.57 g/mol, XLogP of 6.08, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate is sourced from PubChem (CID 91714350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).