dodecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate

C24H38FNO3 — CID 91731864

IUPACdodecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCCCCCCCCCCCCOC(=O)C(NC(=O)c1cccc(F)c1)C(C)C
InChIInChI=1S/C24H38FNO3/c1-4-5-6-7-8-9-10-11-12-13-17-29-24(28)22(19(2)3)26-23(27)20-15-14-16-21(25)18-20/h14-16,18-19,22H,4-13,17H2,1-3H3,(H,26,27)
InChIKeySCXJTQIWHDSOHF-UHFFFAOYSA-N
MW407.57 g/mol
LogP6.04
Rot. Bonds15

About dodecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate

dodecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate (PubChem CID 91731864) has the molecular formula C24H38FNO3 and a molecular weight of 407.57 g/mol. Its IUPAC name is dodecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namedodecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate
PubChem CID91731864
Molecular FormulaC24H38FNO3
Molecular Weight407.57 g/mol
Exact Mass407.28
IUPAC Namedodecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCCCCCCCCCCCCOC(=O)C(NC(=O)c1cccc(F)c1)C(C)C
InChIInChI=1S/C24H38FNO3/c1-4-5-6-7-8-9-10-11-12-13-17-29-24(28)22(19(2)3)26-23(27)20-15-14-16-21(25)18-20/h14-16,18-19,22H,4-13,17H2,1-3H3,(H,26,27)
InChIKeySCXJTQIWHDSOHF-UHFFFAOYSA-N
XLogP6.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.57
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

heptadecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate
CID 91731868
dodecyl 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 91730498
heptadecyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
CID 20837263
heptyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
CID 20836854
pentyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
CID 20836852
heptyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate
CID 91738163
octyl 2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoate
CID 91734496
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
dodecyl 3-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoate
CID 91739812
dodecyl 2-[[5-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739536

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of dodecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate (CID 91731864) is dodecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for dodecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for dodecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate is CCCCCCCCCCCCOC(=O)C(NC(=O)c1cccc(F)c1)C(C)C.
What is the InChIKey of dodecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is SCXJTQIWHDSOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38FNO3/c1-4-5-6-7-8-9-10-11-12-13-17-29-24(28)22(19(2)3)26-23(27)20-15-14-16-21(25)18-20/h14-16,18-19,22H,4-13,17H2,1-3H3,(H,26,27).
What are the key properties of dodecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate?
dodecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 407.57 g/mol, XLogP of 6.04, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 91731864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).