methyl 3-[dodecanoyl(2-phenylethyl)amino]propanoate

C24H39NO3 — CID 42702284

IUPACmethyl 3-[dodecanoyl(2-phenylethyl)amino]propanoate
SMILESCCCCCCCCCCCC(=O)N(CCC(=O)OC)CCc1ccccc1
InChIInChI=1S/C24H39NO3/c1-3-4-5-6-7-8-9-10-14-17-23(26)25(21-19-24(27)28-2)20-18-22-15-12-11-13-16-22/h11-13,15-16H,3-10,14,17-21H2,1-2H3
InChIKeyKXOZACFQTMJYCO-UHFFFAOYSA-N
MW389.58 g/mol
LogP5.54
Rot. Bonds16

About methyl 3-[dodecanoyl(2-phenylethyl)amino]propanoate

methyl 3-[dodecanoyl(2-phenylethyl)amino]propanoate (PubChem CID 42702284) has the molecular formula C24H39NO3 and a molecular weight of 389.58 g/mol. Its IUPAC name is methyl 3-[dodecanoyl(2-phenylethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[dodecanoyl(2-phenylethyl)amino]propanoate
PubChem CID42702284
Molecular FormulaC24H39NO3
Molecular Weight389.58 g/mol
Exact Mass389.29
IUPAC Namemethyl 3-[dodecanoyl(2-phenylethyl)amino]propanoate
SMILESCCCCCCCCCCCC(=O)N(CCC(=O)OC)CCc1ccccc1
InChIInChI=1S/C24H39NO3/c1-3-4-5-6-7-8-9-10-14-17-23(26)25(21-19-24(27)28-2)20-18-22-15-12-11-13-16-22/h11-13,15-16H,3-10,14,17-21H2,1-2H3
InChIKeyKXOZACFQTMJYCO-UHFFFAOYSA-N
XLogP5.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.58
LogP ≤ 55.54
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

methyl 3-[2-methoxyethyl(octanoyl)amino]propanoate
CID 78959043
methyl 3-[heptanoyl(2-methoxyethyl)amino]propanoate
CID 78959098
3-[butanoyl(2-phenylethyl)amino]propanoic acid
CID 82323377
N,N-dihexyl-3-phenylpropanamide
CID 532921
N-benzyl-N-(2-phenylethyl)pentanamide
CID 112791262
ethyl 3-[2-phenylethyl(propanoyl)amino]propanoate
CID 20621418
methyl 3-[ethyl(4-phenylbutyl)amino]propanoate
CID 114334479
1,1'-biphenyl;methyl tetradecanoate
CID 175273282
N-dodecyl-N-ethyl-3-phenylpropanamide
CID 91693976
N-(2-hydroxyethyl)-N-(2-phenylethyl)butanamide
CID 111122043
N-[(2-chloroquinolin-3-yl)methyl]-N-(2-phenylethyl)tetradecanamide
CID 42706224
N-(2-aminoethyl)-N-butyl-4-phenylbutanamide
CID 63754072

Frequently Asked Questions

What is the IUPAC name of methyl 3-[dodecanoyl(2-phenylethyl)amino]propanoate?
The IUPAC name of methyl 3-[dodecanoyl(2-phenylethyl)amino]propanoate (CID 42702284) is methyl 3-[dodecanoyl(2-phenylethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[dodecanoyl(2-phenylethyl)amino]propanoate?
The canonical SMILES for methyl 3-[dodecanoyl(2-phenylethyl)amino]propanoate is CCCCCCCCCCCC(=O)N(CCC(=O)OC)CCc1ccccc1.
What is the InChIKey of methyl 3-[dodecanoyl(2-phenylethyl)amino]propanoate?
The InChIKey is KXOZACFQTMJYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO3/c1-3-4-5-6-7-8-9-10-14-17-23(26)25(21-19-24(27)28-2)20-18-22-15-12-11-13-16-22/h11-13,15-16H,3-10,14,17-21H2,1-2H3.
What are the key properties of methyl 3-[dodecanoyl(2-phenylethyl)amino]propanoate?
methyl 3-[dodecanoyl(2-phenylethyl)amino]propanoate has a molecular weight of 389.58 g/mol, XLogP of 5.54, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[dodecanoyl(2-phenylethyl)amino]propanoate is sourced from PubChem (CID 42702284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).