pentadecyl 2-[methyl(prop-2-ynoxycarbonyl)amino]propanoate

C23H41NO4 — CID 91716793

IUPACpentadecyl 2-[methyl(prop-2-ynoxycarbonyl)amino]propanoate
SMILESC#CCOC(=O)N(C)C(C)C(=O)OCCCCCCCCCCCCCCC
InChIInChI=1S/C23H41NO4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-20-27-22(25)21(3)24(4)23(26)28-19-6-2/h2,21H,5,7-20H2,1,3-4H3
InChIKeyFCANJTIIUXWNAL-UHFFFAOYSA-N
MW395.58 g/mol
LogP5.71
Rot. Bonds17

About pentadecyl 2-[methyl(prop-2-ynoxycarbonyl)amino]propanoate

pentadecyl 2-[methyl(prop-2-ynoxycarbonyl)amino]propanoate (PubChem CID 91716793) has the molecular formula C23H41NO4 and a molecular weight of 395.58 g/mol. Its IUPAC name is pentadecyl 2-[methyl(prop-2-ynoxycarbonyl)amino]propanoate.

Molecular Properties

Compound Namepentadecyl 2-[methyl(prop-2-ynoxycarbonyl)amino]propanoate
PubChem CID91716793
Molecular FormulaC23H41NO4
Molecular Weight395.58 g/mol
Exact Mass395.30
IUPAC Namepentadecyl 2-[methyl(prop-2-ynoxycarbonyl)amino]propanoate
SMILESC#CCOC(=O)N(C)C(C)C(=O)OCCCCCCCCCCCCCCC
InChIInChI=1S/C23H41NO4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-20-27-22(25)21(3)24(4)23(26)28-19-6-2/h2,21H,5,7-20H2,1,3-4H3
InChIKeyFCANJTIIUXWNAL-UHFFFAOYSA-N
XLogP5.71
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.58
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-ynoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate
CID 91724919
octyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729777
octadecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729786
tetradecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729783
undecyl 2-[decoxycarbonyl(methyl)amino]propanoate
CID 91737902
decyl 2-[butoxycarbonyl(methyl)amino]propanoate
CID 91722884
undecyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate
CID 91721420
octyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate
CID 91721417
dodecyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate
CID 91721421
hexyl 3-methyl-2-[methyl-[3-methyl-2-[methyl(prop-2-ynoxycarbonyl)amino]butanoyl]amino]butanoate
CID 91725042
decyl 2-[methyl(propoxycarbonyl)amino]propanoate
CID 91718697
octadecyl 2-[methyl(2-methylpropoxycarbonyl)amino]propanoate
CID 91722858

Frequently Asked Questions

What is the IUPAC name of pentadecyl 2-[methyl(prop-2-ynoxycarbonyl)amino]propanoate?
The IUPAC name of pentadecyl 2-[methyl(prop-2-ynoxycarbonyl)amino]propanoate (CID 91716793) is pentadecyl 2-[methyl(prop-2-ynoxycarbonyl)amino]propanoate.
What is the SMILES notation for pentadecyl 2-[methyl(prop-2-ynoxycarbonyl)amino]propanoate?
The canonical SMILES for pentadecyl 2-[methyl(prop-2-ynoxycarbonyl)amino]propanoate is C#CCOC(=O)N(C)C(C)C(=O)OCCCCCCCCCCCCCCC.
What is the InChIKey of pentadecyl 2-[methyl(prop-2-ynoxycarbonyl)amino]propanoate?
The InChIKey is FCANJTIIUXWNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41NO4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-20-27-22(25)21(3)24(4)23(26)28-19-6-2/h2,21H,5,7-20H2,1,3-4H3.
What are the key properties of pentadecyl 2-[methyl(prop-2-ynoxycarbonyl)amino]propanoate?
pentadecyl 2-[methyl(prop-2-ynoxycarbonyl)amino]propanoate has a molecular weight of 395.58 g/mol, XLogP of 5.71, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 2-[methyl(prop-2-ynoxycarbonyl)amino]propanoate is sourced from PubChem (CID 91716793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).