[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(trifluoromethyl)benzoate

C21H22F3NO3 — CID 7859898

IUPAC[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(trifluoromethyl)benzoate
SMILESC[C@H](OC(=O)c1ccc(C(F)(F)F)cc1)C(=O)N[C@@H](C)CCc1ccccc1
InChIInChI=1S/C21H22F3NO3/c1-14(8-9-16-6-4-3-5-7-16)25-19(26)15(2)28-20(27)17-10-12-18(13-11-17)21(22,23)24/h3-7,10-15H,8-9H2,1-2H3,(H,25,26)/t14-,15-/m0/s1
InChIKeyVBSMLMDLTPZXDK-GJZGRUSLSA-N
MW393.41 g/mol
LogP4.39
Rot. Bonds7

About [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(trifluoromethyl)benzoate

[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(trifluoromethyl)benzoate (PubChem CID 7859898) has the molecular formula C21H22F3NO3 and a molecular weight of 393.41 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(trifluoromethyl)benzoate
PubChem CID7859898
Molecular FormulaC21H22F3NO3
Molecular Weight393.41 g/mol
Exact Mass393.16
IUPAC Name[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(trifluoromethyl)benzoate
SMILESC[C@H](OC(=O)c1ccc(C(F)(F)F)cc1)C(=O)N[C@@H](C)CCc1ccccc1
InChIInChI=1S/C21H22F3NO3/c1-14(8-9-16-6-4-3-5-7-16)25-19(26)15(2)28-20(27)17-10-12-18(13-11-17)21(22,23)24/h3-7,10-15H,8-9H2,1-2H3,(H,25,26)/t14-,15-/m0/s1
InChIKeyVBSMLMDLTPZXDK-GJZGRUSLSA-N
XLogP4.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(trifluoromethyl)benzoate with MolForge

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Related Compounds

[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-acetamidobenzoate
CID 7654238
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-(trifluoromethyl)benzoate
CID 71823627
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(difluoromethoxy)benzoate
CID 7290998
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-propan-2-yloxybenzoate
CID 7210472
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-propan-2-yloxybenzoate
CID 7210474
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 3,5-dichlorobenzoate
CID 7724228
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-methylbenzoate
CID 7382067
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-methylbenzoate
CID 7382064
(3-phenyl-1-tributylstannylpropyl) 4-(trifluoromethyl)benzoate
CID 51002967
[(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 7899514
methyl 4-[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl]oxybenzoate
CID 7542209
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-benzylbenzoate
CID 7809515

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(trifluoromethyl)benzoate (CID 7859898) is [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(trifluoromethyl)benzoate is C[C@H](OC(=O)c1ccc(C(F)(F)F)cc1)C(=O)N[C@@H](C)CCc1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(trifluoromethyl)benzoate?
The InChIKey is VBSMLMDLTPZXDK-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H22F3NO3/c1-14(8-9-16-6-4-3-5-7-16)25-19(26)15(2)28-20(27)17-10-12-18(13-11-17)21(22,23)24/h3-7,10-15H,8-9H2,1-2H3,(H,25,26)/t14-,15-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(trifluoromethyl)benzoate?
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(trifluoromethyl)benzoate has a molecular weight of 393.41 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 7859898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).