[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(carbamoylamino)propanoate

C14H16F3N3O4 — CID 8642054

IUPAC[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(carbamoylamino)propanoate
SMILESC[C@H](OC(=O)CCNC(N)=O)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H16F3N3O4/c1-8(24-11(21)6-7-19-13(18)23)12(22)20-10-4-2-9(3-5-10)14(15,16)17/h2-5,8H,6-7H2,1H3,(H,20,22)(H3,18,19,23)/t8-/m0/s1
InChIKeyXWQUEKWZPVMQOZ-QMMMGPOBSA-N
MW347.29 g/mol
LogP1.63
Rot. Bonds6

About [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(carbamoylamino)propanoate

[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(carbamoylamino)propanoate (PubChem CID 8642054) has the molecular formula C14H16F3N3O4 and a molecular weight of 347.29 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(carbamoylamino)propanoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(carbamoylamino)propanoate
PubChem CID8642054
Molecular FormulaC14H16F3N3O4
Molecular Weight347.29 g/mol
Exact Mass347.11
IUPAC Name[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(carbamoylamino)propanoate
SMILESC[C@H](OC(=O)CCNC(N)=O)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H16F3N3O4/c1-8(24-11(21)6-7-19-13(18)23)12(22)20-10-4-2-9(3-5-10)14(15,16)17/h2-5,8H,6-7H2,1H3,(H,20,22)(H3,18,19,23)/t8-/m0/s1
InChIKeyXWQUEKWZPVMQOZ-QMMMGPOBSA-N
XLogP1.63
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(pyrimidin-2-ylamino)propanoate
CID 55701334
[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3,3-dimethylbutanoate
CID 7950830
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-thiophen-2-ylpropanoate
CID 55359259
[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate
CID 8955391
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(4-acetamidophenyl)acetate
CID 8611022
[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 46791659
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(4-sulfamoylphenyl)propanoate
CID 46812038
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate
CID 8860516
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 6-(carbamoylamino)hexanoate
CID 8861348
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)butanoate
CID 52532702
[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-cyclopentylacetate
CID 7722404
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-acetamidopropanoate
CID 7197466

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(carbamoylamino)propanoate?
The IUPAC name of [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(carbamoylamino)propanoate (CID 8642054) is [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(carbamoylamino)propanoate.
What is the SMILES notation for [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(carbamoylamino)propanoate?
The canonical SMILES for [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(carbamoylamino)propanoate is C[C@H](OC(=O)CCNC(N)=O)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(carbamoylamino)propanoate?
The InChIKey is XWQUEKWZPVMQOZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H16F3N3O4/c1-8(24-11(21)6-7-19-13(18)23)12(22)20-10-4-2-9(3-5-10)14(15,16)17/h2-5,8H,6-7H2,1H3,(H,20,22)(H3,18,19,23)/t8-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(carbamoylamino)propanoate?
[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(carbamoylamino)propanoate has a molecular weight of 347.29 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(carbamoylamino)propanoate is sourced from PubChem (CID 8642054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).