tetradecyl (2S)-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate

C25H38F3NO3 — CID 20837522

IUPACtetradecyl (2S)-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate
SMILESCCCCCCCCCCCCCCOC(=O)[C@H](C)NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H38F3NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-32-24(31)20(2)29-23(30)21-16-15-17-22(19-21)25(26,27)28/h15-17,19-20H,3-14,18H2,1-2H3,(H,29,30)/t20-/m0/s1
InChIKeyDPOXGKGOKSKKHU-FQEVSTJZSA-N
MW457.58 g/mol
LogP7.07
Rot. Bonds16

About tetradecyl (2S)-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate

tetradecyl (2S)-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate (PubChem CID 20837522) has the molecular formula C25H38F3NO3 and a molecular weight of 457.58 g/mol. Its IUPAC name is tetradecyl (2S)-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate.

Molecular Properties

Compound Nametetradecyl (2S)-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate
PubChem CID20837522
Molecular FormulaC25H38F3NO3
Molecular Weight457.58 g/mol
Exact Mass457.28
IUPAC Nametetradecyl (2S)-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate
SMILESCCCCCCCCCCCCCCOC(=O)[C@H](C)NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H38F3NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-32-24(31)20(2)29-23(30)21-16-15-17-22(19-21)25(26,27)28/h15-17,19-20H,3-14,18H2,1-2H3,(H,29,30)/t20-/m0/s1
InChIKeyDPOXGKGOKSKKHU-FQEVSTJZSA-N
XLogP7.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.58
LogP ≤ 57.07
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 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate
CID 91738163
heptadecyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
CID 20837263
heptyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
CID 20836854
undecyl 2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate
CID 91737201
pentyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
CID 20836852
octadecyl 3-(trifluoromethyl)benzoate
CID 605694
heptadecyl 2-[(4-fluorobenzoyl)amino]propanoate
CID 6424542
butyl (2S)-2-benzamidopropanoate
CID 14654754
butyl 2-benzamidopropanoate
CID 14654753
N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide
CID 8750240
propyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
CID 20836849
propyl 2-[(3-fluorobenzoyl)amino]propanoate
CID 6422568

Frequently Asked Questions

What is the IUPAC name of tetradecyl (2S)-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
The IUPAC name of tetradecyl (2S)-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate (CID 20837522) is tetradecyl (2S)-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate.
What is the SMILES notation for tetradecyl (2S)-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
The canonical SMILES for tetradecyl (2S)-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate is CCCCCCCCCCCCCCOC(=O)[C@H](C)NC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of tetradecyl (2S)-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
The InChIKey is DPOXGKGOKSKKHU-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H38F3NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-32-24(31)20(2)29-23(30)21-16-15-17-22(19-21)25(26,27)28/h15-17,19-20H,3-14,18H2,1-2H3,(H,29,30)/t20-/m0/s1.
What are the key properties of tetradecyl (2S)-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
tetradecyl (2S)-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate has a molecular weight of 457.58 g/mol, XLogP of 7.07, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl (2S)-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate is sourced from PubChem (CID 20837522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).