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

C29H48FNO3 — CID 91731868

IUPACheptadecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C(NC(=O)c1cccc(F)c1)C(C)C
InChIInChI=1S/C29H48FNO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-34-29(33)27(24(2)3)31-28(32)25-20-19-21-26(30)23-25/h19-21,23-24,27H,4-18,22H2,1-3H3,(H,31,32)
InChIKeyHWLOJHLJSPENDU-UHFFFAOYSA-N
MW477.71 g/mol
LogP7.99
Rot. Bonds20

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

heptadecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate (PubChem CID 91731868) has the molecular formula C29H48FNO3 and a molecular weight of 477.71 g/mol. Its IUPAC name is heptadecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Nameheptadecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate
PubChem CID91731868
Molecular FormulaC29H48FNO3
Molecular Weight477.71 g/mol
Exact Mass477.36
IUPAC Nameheptadecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C(NC(=O)c1cccc(F)c1)C(C)C
InChIInChI=1S/C29H48FNO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-34-29(33)27(24(2)3)31-28(32)25-20-19-21-26(30)23-25/h19-21,23-24,27H,4-18,22H2,1-3H3,(H,31,32)
InChIKeyHWLOJHLJSPENDU-UHFFFAOYSA-N
XLogP7.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.71
LogP ≤ 57.99
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

dodecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate
CID 91731864
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
octadecyl 2-[[5-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739541

Frequently Asked Questions

What is the IUPAC name of heptadecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of heptadecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate (CID 91731868) is heptadecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for heptadecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for heptadecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate is CCCCCCCCCCCCCCCCCOC(=O)C(NC(=O)c1cccc(F)c1)C(C)C.
What is the InChIKey of heptadecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is HWLOJHLJSPENDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48FNO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-34-29(33)27(24(2)3)31-28(32)25-20-19-21-26(30)23-25/h19-21,23-24,27H,4-18,22H2,1-3H3,(H,31,32).
What are the key properties of heptadecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate?
heptadecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 477.71 g/mol, XLogP of 7.99, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 91731868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).