methyl 3-[tetracosan-11-yl(tetradecanoyl)amino]propanoate

C42H83NO3 — CID 123456537

IUPACmethyl 3-[tetracosan-11-yl(tetradecanoyl)amino]propanoate
SMILESCCCCCCCCCCCCCC(=O)N(CCC(=O)OC)C(CCCCCCCCCC)CCCCCCCCCCCCC
InChIInChI=1S/C42H83NO3/c1-5-8-11-14-17-20-22-24-27-30-33-36-40(35-32-29-26-19-16-13-10-7-3)43(39-38-42(45)46-4)41(44)37-34-31-28-25-23-21-18-15-12-9-6-2/h40H,5-39H2,1-4H3
InChIKeyITGZUKAWNYGHJT-UHFFFAOYSA-N
MW650.13 g/mol
LogP13.68
Rot. Bonds37

About methyl 3-[tetracosan-11-yl(tetradecanoyl)amino]propanoate

methyl 3-[tetracosan-11-yl(tetradecanoyl)amino]propanoate (PubChem CID 123456537) has the molecular formula C42H83NO3 and a molecular weight of 650.13 g/mol. Its IUPAC name is methyl 3-[tetracosan-11-yl(tetradecanoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[tetracosan-11-yl(tetradecanoyl)amino]propanoate
PubChem CID123456537
Molecular FormulaC42H83NO3
Molecular Weight650.13 g/mol
Exact Mass649.64
IUPAC Namemethyl 3-[tetracosan-11-yl(tetradecanoyl)amino]propanoate
SMILESCCCCCCCCCCCCCC(=O)N(CCC(=O)OC)C(CCCCCCCCCC)CCCCCCCCCCCCC
InChIInChI=1S/C42H83NO3/c1-5-8-11-14-17-20-22-24-27-30-33-36-40(35-32-29-26-19-16-13-10-7-3)43(39-38-42(45)46-4)41(44)37-34-31-28-25-23-21-18-15-12-9-6-2/h40H,5-39H2,1-4H3
InChIKeyITGZUKAWNYGHJT-UHFFFAOYSA-N
XLogP13.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.13
LogP ≤ 513.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-O-tetradecan-7-yl 19-O-tridecan-7-yl 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate
CID 146326022
3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoic acid;methyl 3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoate
CID 175930970
methyl 3-[decanoyl(methyl)amino]propanoate
CID 54979768
methyl 8-hydroxyhexadecanoate
CID 11323641
methyl 9-hydroxyoctadecanoate
CID 593159
methyl (9R)-9-hydroxydocosanoate
CID 134814034
methyl (11S)-11-hydroxyhexadecanoate
CID 10493478
methyl (12S,15S)-12,15-dihydroxydocosanoate
CID 10475282
bis(2-hexyldecyl) 7-[decyl-[4-(methylamino)butanoyl]amino]tridecanedioate
CID 174350889
methyl 13-hexadecanoyloxyoctadecanoate
CID 175533930
bis(2-hexyldecyl) 7-[decyl-[5-(dimethylamino)pentanoyl]amino]tridecanedioate
CID 154645635
methyl heptadecanoate
CID 15609

Frequently Asked Questions

What is the IUPAC name of methyl 3-[tetracosan-11-yl(tetradecanoyl)amino]propanoate?
The IUPAC name of methyl 3-[tetracosan-11-yl(tetradecanoyl)amino]propanoate (CID 123456537) is methyl 3-[tetracosan-11-yl(tetradecanoyl)amino]propanoate.
What is the SMILES notation for methyl 3-[tetracosan-11-yl(tetradecanoyl)amino]propanoate?
The canonical SMILES for methyl 3-[tetracosan-11-yl(tetradecanoyl)amino]propanoate is CCCCCCCCCCCCCC(=O)N(CCC(=O)OC)C(CCCCCCCCCC)CCCCCCCCCCCCC.
What is the InChIKey of methyl 3-[tetracosan-11-yl(tetradecanoyl)amino]propanoate?
The InChIKey is ITGZUKAWNYGHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H83NO3/c1-5-8-11-14-17-20-22-24-27-30-33-36-40(35-32-29-26-19-16-13-10-7-3)43(39-38-42(45)46-4)41(44)37-34-31-28-25-23-21-18-15-12-9-6-2/h40H,5-39H2,1-4H3.
What are the key properties of methyl 3-[tetracosan-11-yl(tetradecanoyl)amino]propanoate?
methyl 3-[tetracosan-11-yl(tetradecanoyl)amino]propanoate has a molecular weight of 650.13 g/mol, XLogP of 13.68, 37 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[tetracosan-11-yl(tetradecanoyl)amino]propanoate is sourced from PubChem (CID 123456537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).