dodecyl 3-methyl-2-[(3-methylbenzoyl)amino]butanoate

C25H41NO3 — CID 91730498

IUPACdodecyl 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
SMILESCCCCCCCCCCCCOC(=O)C(NC(=O)c1cccc(C)c1)C(C)C
InChIInChI=1S/C25H41NO3/c1-5-6-7-8-9-10-11-12-13-14-18-29-25(28)23(20(2)3)26-24(27)22-17-15-16-21(4)19-22/h15-17,19-20,23H,5-14,18H2,1-4H3,(H,26,27)
InChIKeySNLYKFWFADTFIU-UHFFFAOYSA-N
MW403.61 g/mol
LogP6.21
Rot. Bonds15

About dodecyl 3-methyl-2-[(3-methylbenzoyl)amino]butanoate

dodecyl 3-methyl-2-[(3-methylbenzoyl)amino]butanoate (PubChem CID 91730498) has the molecular formula C25H41NO3 and a molecular weight of 403.61 g/mol. Its IUPAC name is dodecyl 3-methyl-2-[(3-methylbenzoyl)amino]butanoate.

Molecular Properties

Compound Namedodecyl 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
PubChem CID91730498
Molecular FormulaC25H41NO3
Molecular Weight403.61 g/mol
Exact Mass403.31
IUPAC Namedodecyl 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
SMILESCCCCCCCCCCCCOC(=O)C(NC(=O)c1cccc(C)c1)C(C)C
InChIInChI=1S/C25H41NO3/c1-5-6-7-8-9-10-11-12-13-14-18-29-25(28)23(20(2)3)26-24(27)22-17-15-16-21(4)19-22/h15-17,19-20,23H,5-14,18H2,1-4H3,(H,26,27)
InChIKeySNLYKFWFADTFIU-UHFFFAOYSA-N
XLogP6.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.61
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze dodecyl 3-methyl-2-[(3-methylbenzoyl)amino]butanoate 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

dodecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate
CID 91731864
heptadecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate
CID 91731868
heptyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate
CID 91738163
octyl 2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoate
CID 91734496
cyanomethyl (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 16564591
octadecyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739612
undecyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739606
heptyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739602
heptadecyl 3-methylbenzoate
CID 530478
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 46543860
heptadecyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
CID 20837263
heptyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
CID 20836854

Frequently Asked Questions

What is the IUPAC name of dodecyl 3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The IUPAC name of dodecyl 3-methyl-2-[(3-methylbenzoyl)amino]butanoate (CID 91730498) is dodecyl 3-methyl-2-[(3-methylbenzoyl)amino]butanoate.
What is the SMILES notation for dodecyl 3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The canonical SMILES for dodecyl 3-methyl-2-[(3-methylbenzoyl)amino]butanoate is CCCCCCCCCCCCOC(=O)C(NC(=O)c1cccc(C)c1)C(C)C.
What is the InChIKey of dodecyl 3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The InChIKey is SNLYKFWFADTFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO3/c1-5-6-7-8-9-10-11-12-13-14-18-29-25(28)23(20(2)3)26-24(27)22-17-15-16-21(4)19-22/h15-17,19-20,23H,5-14,18H2,1-4H3,(H,26,27).
What are the key properties of dodecyl 3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
dodecyl 3-methyl-2-[(3-methylbenzoyl)amino]butanoate has a molecular weight of 403.61 g/mol, XLogP of 6.21, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-methyl-2-[(3-methylbenzoyl)amino]butanoate is sourced from PubChem (CID 91730498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).