hexadecyl 2-[(2-bromobenzoyl)amino]propanoate

C26H42BrNO3 — CID 6425550

IUPAChexadecyl 2-[(2-bromobenzoyl)amino]propanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(C)NC(=O)c1ccccc1Br
InChIInChI=1S/C26H42BrNO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-31-26(30)22(2)28-25(29)23-19-16-17-20-24(23)27/h16-17,19-20,22H,3-15,18,21H2,1-2H3,(H,28,29)
InChIKeySALAPBQFIISCAI-UHFFFAOYSA-N
MW496.53 g/mol
LogP7.59
Rot. Bonds18

About hexadecyl 2-[(2-bromobenzoyl)amino]propanoate

hexadecyl 2-[(2-bromobenzoyl)amino]propanoate (PubChem CID 6425550) has the molecular formula C26H42BrNO3 and a molecular weight of 496.53 g/mol. Its IUPAC name is hexadecyl 2-[(2-bromobenzoyl)amino]propanoate.

Molecular Properties

Compound Namehexadecyl 2-[(2-bromobenzoyl)amino]propanoate
PubChem CID6425550
Molecular FormulaC26H42BrNO3
Molecular Weight496.53 g/mol
Exact Mass495.23
IUPAC Namehexadecyl 2-[(2-bromobenzoyl)amino]propanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(C)NC(=O)c1ccccc1Br
InChIInChI=1S/C26H42BrNO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-31-26(30)22(2)28-25(29)23-19-16-17-20-24(23)27/h16-17,19-20,22H,3-15,18,21H2,1-2H3,(H,28,29)
InChIKeySALAPBQFIISCAI-UHFFFAOYSA-N
XLogP7.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.53
LogP ≤ 57.59
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

octadecyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 20837400
heptyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 20836974
undec-10-enyl 2-[(2-bromobenzoyl)amino]propanoate
CID 6425548
octyl 2-(propan-2-ylcarbamoyl)benzoate
CID 6423557
nonyl 2-(thiophene-2-carbonylamino)propanoate
CID 6422194
butyl (2S)-2-benzamidopropanoate
CID 14654754
butyl 2-benzamidopropanoate
CID 14654753
2-bromo-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 7992853
dodecyl (2S)-2-[(4-ethylbenzoyl)amino]propanoate
CID 20836931
heptadecyl 2-[(4-fluorobenzoyl)amino]propanoate
CID 6424542
ethyl (2R)-2-[(2-aminobenzoyl)amino]propanoate
CID 59756243
heptadecyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
CID 20837263

Frequently Asked Questions

What is the IUPAC name of hexadecyl 2-[(2-bromobenzoyl)amino]propanoate?
The IUPAC name of hexadecyl 2-[(2-bromobenzoyl)amino]propanoate (CID 6425550) is hexadecyl 2-[(2-bromobenzoyl)amino]propanoate.
What is the SMILES notation for hexadecyl 2-[(2-bromobenzoyl)amino]propanoate?
The canonical SMILES for hexadecyl 2-[(2-bromobenzoyl)amino]propanoate is CCCCCCCCCCCCCCCCOC(=O)C(C)NC(=O)c1ccccc1Br.
What is the InChIKey of hexadecyl 2-[(2-bromobenzoyl)amino]propanoate?
The InChIKey is SALAPBQFIISCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42BrNO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-31-26(30)22(2)28-25(29)23-19-16-17-20-24(23)27/h16-17,19-20,22H,3-15,18,21H2,1-2H3,(H,28,29).
What are the key properties of hexadecyl 2-[(2-bromobenzoyl)amino]propanoate?
hexadecyl 2-[(2-bromobenzoyl)amino]propanoate has a molecular weight of 496.53 g/mol, XLogP of 7.59, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2-[(2-bromobenzoyl)amino]propanoate is sourced from PubChem (CID 6425550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).