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

C26H49NO4 — CID 91714354

IUPACheptadecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate
SMILESC=COC(=O)N(C)C(C(=O)OCCCCCCCCCCCCCCCCC)C(C)C
InChIInChI=1S/C26H49NO4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31-25(28)24(23(3)4)27(5)26(29)30-7-2/h7,23-24H,2,6,8-22H2,1,3-5H3
InChIKeyCUFIGGNDHUDYOP-UHFFFAOYSA-N
MW439.68 g/mol
LogP7.64
Rot. Bonds20

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

heptadecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate (PubChem CID 91714354) has the molecular formula C26H49NO4 and a molecular weight of 439.68 g/mol. Its IUPAC name is heptadecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Nameheptadecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate
PubChem CID91714354
Molecular FormulaC26H49NO4
Molecular Weight439.68 g/mol
Exact Mass439.37
IUPAC Nameheptadecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate
SMILESC=COC(=O)N(C)C(C(=O)OCCCCCCCCCCCCCCCCC)C(C)C
InChIInChI=1S/C26H49NO4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31-25(28)24(23(3)4)27(5)26(29)30-7-2/h7,23-24H,2,6,8-22H2,1,3-5H3
InChIKeyCUFIGGNDHUDYOP-UHFFFAOYSA-N
XLogP7.64
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.68
LogP ≤ 57.64
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'}

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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)-, pentadecyl ester
CID 91714352
DL-Valine, N-methyl-N-(vinyloxycarbonyl)-, hexadecyl ester
CID 91714353

Frequently Asked Questions

What is the IUPAC name of heptadecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate?
The IUPAC name of heptadecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate (CID 91714354) is heptadecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate.
What is the SMILES notation for heptadecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate?
The canonical SMILES for heptadecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate is C=COC(=O)N(C)C(C(=O)OCCCCCCCCCCCCCCCCC)C(C)C.
What is the InChIKey of heptadecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate?
The InChIKey is CUFIGGNDHUDYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49NO4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31-25(28)24(23(3)4)27(5)26(29)30-7-2/h7,23-24H,2,6,8-22H2,1,3-5H3.
What are the key properties of heptadecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate?
heptadecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate has a molecular weight of 439.68 g/mol, XLogP of 7.64, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl 2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoate is sourced from PubChem (CID 91714354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).