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

C24H45NO4 — CID 91714352

IUPACpentadecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate
SMILESC=COC(=O)N(C)C(C(=O)OCCCCCCCCCCCCCCC)C(C)C
InChIInChI=1S/C24H45NO4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-29-23(26)22(21(3)4)25(5)24(27)28-7-2/h7,21-22H,2,6,8-20H2,1,3-5H3
InChIKeyQPDGFZYPUQZUIJ-UHFFFAOYSA-N
MW411.63 g/mol
LogP6.86
Rot. Bonds18

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

pentadecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate (PubChem CID 91714352) has the molecular formula C24H45NO4 and a molecular weight of 411.63 g/mol. Its IUPAC name is pentadecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namepentadecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate
PubChem CID91714352
Molecular FormulaC24H45NO4
Molecular Weight411.63 g/mol
Exact Mass411.33
IUPAC Namepentadecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate
SMILESC=COC(=O)N(C)C(C(=O)OCCCCCCCCCCCCCCC)C(C)C
InChIInChI=1S/C24H45NO4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-29-23(26)22(21(3)4)25(5)24(27)28-7-2/h7,21-22H,2,6,8-20H2,1,3-5H3
InChIKeyQPDGFZYPUQZUIJ-UHFFFAOYSA-N
XLogP6.86
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.63
LogP ≤ 56.86
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 pentadecyl 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)-, tridecyl ester
CID 91714350
DL-Valine, N-methyl-N-(vinyloxycarbonyl)-, tetradecyl ester
CID 91714351
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 pentadecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate?
The IUPAC name of pentadecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate (CID 91714352) is pentadecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate.
What is the SMILES notation for pentadecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate?
The canonical SMILES for pentadecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate is C=COC(=O)N(C)C(C(=O)OCCCCCCCCCCCCCCC)C(C)C.
What is the InChIKey of pentadecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate?
The InChIKey is QPDGFZYPUQZUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45NO4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-29-23(26)22(21(3)4)25(5)24(27)28-7-2/h7,21-22H,2,6,8-20H2,1,3-5H3.
What are the key properties of pentadecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate?
pentadecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate has a molecular weight of 411.63 g/mol, XLogP of 6.86, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate is sourced from PubChem (CID 91714352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).