tert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-oxo-5-[[(1R)-1-phenylpropyl]amino]pentan-3-yl]carbamate

C19H27F3N2O4 — CID 20639956

IUPACtert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-oxo-5-[[(1R)-1-phenylpropyl]amino]pentan-3-yl]carbamate
SMILESCC[C@@H](NC(=O)C(O)C(CC(F)(F)F)NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C19H27F3N2O4/c1-5-13(12-9-7-6-8-10-12)23-16(26)15(25)14(11-19(20,21)22)24-17(27)28-18(2,3)4/h6-10,13-15,25H,5,11H2,1-4H3,(H,23,26)(H,24,27)/t13-,14?,15?/m1/s1
InChIKeyZWEYIYMKSDXSOW-WLYUNCDWSA-N
MW404.43 g/mol
LogP3.46
Rot. Bonds7

About tert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-oxo-5-[[(1R)-1-phenylpropyl]amino]pentan-3-yl]carbamate

tert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-oxo-5-[[(1R)-1-phenylpropyl]amino]pentan-3-yl]carbamate (PubChem CID 20639956) has the molecular formula C19H27F3N2O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is tert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-oxo-5-[[(1R)-1-phenylpropyl]amino]pentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-oxo-5-[[(1R)-1-phenylpropyl]amino]pentan-3-yl]carbamate
PubChem CID20639956
Molecular FormulaC19H27F3N2O4
Molecular Weight404.43 g/mol
Exact Mass404.19
IUPAC Nametert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-oxo-5-[[(1R)-1-phenylpropyl]amino]pentan-3-yl]carbamate
SMILESCC[C@@H](NC(=O)C(O)C(CC(F)(F)F)NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C19H27F3N2O4/c1-5-13(12-9-7-6-8-10-12)23-16(26)15(25)14(11-19(20,21)22)24-17(27)28-18(2,3)4/h6-10,13-15,25H,5,11H2,1-4H3,(H,23,26)(H,24,27)/t13-,14?,15?/m1/s1
InChIKeyZWEYIYMKSDXSOW-WLYUNCDWSA-N
XLogP3.46
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-oxo-5-[[(1R)-1-phenylpropyl]amino]pentan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-oxo-5-[[(1R)-1-phenylpropyl]amino]pentan-3-yl]carbamate (CID 20639956) is tert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-oxo-5-[[(1R)-1-phenylpropyl]amino]pentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-oxo-5-[[(1R)-1-phenylpropyl]amino]pentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-oxo-5-[[(1R)-1-phenylpropyl]amino]pentan-3-yl]carbamate is CC[C@@H](NC(=O)C(O)C(CC(F)(F)F)NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-oxo-5-[[(1R)-1-phenylpropyl]amino]pentan-3-yl]carbamate?
The InChIKey is ZWEYIYMKSDXSOW-WLYUNCDWSA-N. The full InChI is InChI=1S/C19H27F3N2O4/c1-5-13(12-9-7-6-8-10-12)23-16(26)15(25)14(11-19(20,21)22)24-17(27)28-18(2,3)4/h6-10,13-15,25H,5,11H2,1-4H3,(H,23,26)(H,24,27)/t13-,14?,15?/m1/s1.
What are the key properties of tert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-oxo-5-[[(1R)-1-phenylpropyl]amino]pentan-3-yl]carbamate?
tert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-oxo-5-[[(1R)-1-phenylpropyl]amino]pentan-3-yl]carbamate has a molecular weight of 404.43 g/mol, XLogP of 3.46, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1,1,1-trifluoro-4-hydroxy-5-oxo-5-[[(1R)-1-phenylpropyl]amino]pentan-3-yl]carbamate is sourced from PubChem (CID 20639956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).