benzyl N-[(2S)-3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamate

C21H23F3N2O3 — CID 25402831

IUPACbenzyl N-[(2S)-3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H23F3N2O3/c1-14(2)18(26-20(28)29-13-16-6-4-3-5-7-16)19(27)25-12-15-8-10-17(11-9-15)21(22,23)24/h3-11,14,18H,12-13H2,1-2H3,(H,25,27)(H,26,28)/t18-/m0/s1
InChIKeyMGAJCNKVHMDWSH-SFHVURJKSA-N
MW408.42 g/mol
LogP4.27
Rot. Bonds7

About benzyl N-[(2S)-3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamate

benzyl N-[(2S)-3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamate (PubChem CID 25402831) has the molecular formula C21H23F3N2O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is benzyl N-[(2S)-3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamate
PubChem CID25402831
Molecular FormulaC21H23F3N2O3
Molecular Weight408.42 g/mol
Exact Mass408.17
IUPAC Namebenzyl N-[(2S)-3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H23F3N2O3/c1-14(2)18(26-20(28)29-13-16-6-4-3-5-7-16)19(27)25-12-15-8-10-17(11-9-15)21(22,23)24/h3-11,14,18H,12-13H2,1-2H3,(H,25,27)(H,26,28)/t18-/m0/s1
InChIKeyMGAJCNKVHMDWSH-SFHVURJKSA-N
XLogP4.27
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamate (CID 25402831) is benzyl N-[(2S)-3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of benzyl N-[(2S)-3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamate?
The InChIKey is MGAJCNKVHMDWSH-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23F3N2O3/c1-14(2)18(26-20(28)29-13-16-6-4-3-5-7-16)19(27)25-12-15-8-10-17(11-9-15)21(22,23)24/h3-11,14,18H,12-13H2,1-2H3,(H,25,27)(H,26,28)/t18-/m0/s1.
What are the key properties of benzyl N-[(2S)-3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamate?
benzyl N-[(2S)-3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamate has a molecular weight of 408.42 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamate is sourced from PubChem (CID 25402831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).