heptadecyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate

C27H44FNO3 — CID 20837263

IUPACheptadecyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)[C@H](C)NC(=O)c1cccc(F)c1
InChIInChI=1S/C27H44FNO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-32-27(31)23(2)29-26(30)24-19-18-20-25(28)22-24/h18-20,22-23H,3-17,21H2,1-2H3,(H,29,30)/t23-/m0/s1
InChIKeyODIGYYILDBYXTR-QHCPKHFHSA-N
MW449.65 g/mol
LogP7.36
Rot. Bonds19

About heptadecyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate

heptadecyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate (PubChem CID 20837263) has the molecular formula C27H44FNO3 and a molecular weight of 449.65 g/mol. Its IUPAC name is heptadecyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate.

Molecular Properties

Compound Nameheptadecyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
PubChem CID20837263
Molecular FormulaC27H44FNO3
Molecular Weight449.65 g/mol
Exact Mass449.33
IUPAC Nameheptadecyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)[C@H](C)NC(=O)c1cccc(F)c1
InChIInChI=1S/C27H44FNO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-32-27(31)23(2)29-26(30)24-19-18-20-25(28)22-24/h18-20,22-23H,3-17,21H2,1-2H3,(H,29,30)/t23-/m0/s1
InChIKeyODIGYYILDBYXTR-QHCPKHFHSA-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

heptyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
CID 20836854
pentyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
CID 20836852
propyl 2-[(3-fluorobenzoyl)amino]propanoate
CID 6422568
propyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
CID 20836849
dodecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate
CID 91731864
heptadecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate
CID 91731868
tetradecyl (2S)-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate
CID 20837522
heptadecyl 2-[(4-fluorobenzoyl)amino]propanoate
CID 6424542
dodecyl (2S)-2-[(4-ethylbenzoyl)amino]propanoate
CID 20836931
butyl (2S)-2-benzamidopropanoate
CID 14654754
heptadecyl 3-fluorobenzoate
CID 588123
butyl 2-benzamidopropanoate
CID 14654753

Frequently Asked Questions

What is the IUPAC name of heptadecyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate?
The IUPAC name of heptadecyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate (CID 20837263) is heptadecyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate.
What is the SMILES notation for heptadecyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate?
The canonical SMILES for heptadecyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate is CCCCCCCCCCCCCCCCCOC(=O)[C@H](C)NC(=O)c1cccc(F)c1.
What is the InChIKey of heptadecyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate?
The InChIKey is ODIGYYILDBYXTR-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H44FNO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-32-27(31)23(2)29-26(30)24-19-18-20-25(28)22-24/h18-20,22-23H,3-17,21H2,1-2H3,(H,29,30)/t23-/m0/s1.
What are the key properties of heptadecyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate?
heptadecyl (2S)-2-[(3-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 (2S)-2-[(3-fluorobenzoyl)amino]propanoate is sourced from PubChem (CID 20837263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).