heptadecyl 2-[(4-fluorobenzoyl)amino]propanoate

C27H44FNO3 — CID 6424542

IUPACheptadecyl 2-[(4-fluorobenzoyl)amino]propanoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C(C)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C27H44FNO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-32-27(31)23(2)29-26(30)24-18-20-25(28)21-19-24/h18-21,23H,3-17,22H2,1-2H3,(H,29,30)
InChIKeyKADFSFNSNPPFAI-UHFFFAOYSA-N
MW449.65 g/mol
LogP7.36
Rot. Bonds19

About heptadecyl 2-[(4-fluorobenzoyl)amino]propanoate

heptadecyl 2-[(4-fluorobenzoyl)amino]propanoate (PubChem CID 6424542) has the molecular formula C27H44FNO3 and a molecular weight of 449.65 g/mol. Its IUPAC name is heptadecyl 2-[(4-fluorobenzoyl)amino]propanoate.

Molecular Properties

Compound Nameheptadecyl 2-[(4-fluorobenzoyl)amino]propanoate
PubChem CID6424542
Molecular FormulaC27H44FNO3
Molecular Weight449.65 g/mol
Exact Mass449.33
IUPAC Nameheptadecyl 2-[(4-fluorobenzoyl)amino]propanoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C(C)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C27H44FNO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-32-27(31)23(2)29-26(30)24-18-20-25(28)21-19-24/h18-21,23H,3-17,22H2,1-2H3,(H,29,30)
InChIKeyKADFSFNSNPPFAI-UHFFFAOYSA-N
XLogP7.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.65
LogP ≤ 57.36
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 (2S)-2-[(4-ethylbenzoyl)amino]propanoate
CID 20836931
heptadecyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
CID 20837263
heptyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
CID 20836854
hexyl (2S)-2-[(4-butylbenzoyl)amino]propanoate
CID 20837226
pentyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
CID 20836852
decyl (2S)-2-[(4-cyanobenzoyl)amino]propanoate
CID 102421811
undecyl 2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate
CID 91737201
butyl 2-benzamidopropanoate
CID 14654753
butyl (2S)-2-benzamidopropanoate
CID 14654754
tetradecyl (2S)-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate
CID 20837522
4-fluoro-N-hexan-2-ylbenzamide
CID 62199480
octadecyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 20837400

Frequently Asked Questions

What is the IUPAC name of heptadecyl 2-[(4-fluorobenzoyl)amino]propanoate?
The IUPAC name of heptadecyl 2-[(4-fluorobenzoyl)amino]propanoate (CID 6424542) is heptadecyl 2-[(4-fluorobenzoyl)amino]propanoate.
What is the SMILES notation for heptadecyl 2-[(4-fluorobenzoyl)amino]propanoate?
The canonical SMILES for heptadecyl 2-[(4-fluorobenzoyl)amino]propanoate is CCCCCCCCCCCCCCCCCOC(=O)C(C)NC(=O)c1ccc(F)cc1.
What is the InChIKey of heptadecyl 2-[(4-fluorobenzoyl)amino]propanoate?
The InChIKey is KADFSFNSNPPFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44FNO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-32-27(31)23(2)29-26(30)24-18-20-25(28)21-19-24/h18-21,23H,3-17,22H2,1-2H3,(H,29,30).
What are the key properties of heptadecyl 2-[(4-fluorobenzoyl)amino]propanoate?
heptadecyl 2-[(4-fluorobenzoyl)amino]propanoate has a molecular weight of 449.65 g/mol, XLogP of 7.36, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl 2-[(4-fluorobenzoyl)amino]propanoate is sourced from PubChem (CID 6424542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).