tert-butyl N-(3-amino-2-hydroxy-4-phenylbutyl)-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate

C23H29F3N2O3 — CID 68823723

IUPACtert-butyl N-(3-amino-2-hydroxy-4-phenylbutyl)-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cccc(C(F)(F)F)c1)CC(O)C(N)Cc1ccccc1
InChIInChI=1S/C23H29F3N2O3/c1-22(2,3)31-21(30)28(14-17-10-7-11-18(12-17)23(24,25)26)15-20(29)19(27)13-16-8-5-4-6-9-16/h4-12,19-20,29H,13-15,27H2,1-3H3
InChIKeyPXAWHGBSCKCZTG-UHFFFAOYSA-N
MW438.49 g/mol
LogP4.37
Rot. Bonds7

About tert-butyl N-(3-amino-2-hydroxy-4-phenylbutyl)-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate

tert-butyl N-(3-amino-2-hydroxy-4-phenylbutyl)-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 68823723) has the molecular formula C23H29F3N2O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is tert-butyl N-(3-amino-2-hydroxy-4-phenylbutyl)-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-amino-2-hydroxy-4-phenylbutyl)-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID68823723
Molecular FormulaC23H29F3N2O3
Molecular Weight438.49 g/mol
Exact Mass438.21
IUPAC Nametert-butyl N-(3-amino-2-hydroxy-4-phenylbutyl)-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cccc(C(F)(F)F)c1)CC(O)C(N)Cc1ccccc1
InChIInChI=1S/C23H29F3N2O3/c1-22(2,3)31-21(30)28(14-17-10-7-11-18(12-17)23(24,25)26)15-20(29)19(27)13-16-8-5-4-6-9-16/h4-12,19-20,29H,13-15,27H2,1-3H3
InChIKeyPXAWHGBSCKCZTG-UHFFFAOYSA-N
XLogP4.37
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 68826545
tert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 58759815
tert-butyl N-[(2R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate
CID 59890919
tert-butyl N-(3-amino-2-hydroxy-4-phenylbutyl)-N-[(3-methylsulfonyl-5-prop-1-en-2-ylphenyl)methyl]carbamate
CID 141232493
tert-butyl N-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 141074386
tert-butyl N-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(benzylamino)carbamate
CID 67669797
N'-[(2R,3S)-3-amino-2-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dipropylpentanediamide
CID 69323426
tert-butyl N-benzyl-N-[(2S,3S)-2-hydroxy-3-(2-methylpropylamino)-4-phenylbutyl]carbamate
CID 67617922
tert-butyl N-benzyl-N-[(2S)-2-hydroxy-2-phenylethyl]carbamate
CID 102250627
benzyl N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 59031962
benzyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]benzoate
CID 67186842
tert-butyl (2R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 68838007

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-amino-2-hydroxy-4-phenylbutyl)-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-(3-amino-2-hydroxy-4-phenylbutyl)-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate (CID 68823723) is tert-butyl N-(3-amino-2-hydroxy-4-phenylbutyl)-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-(3-amino-2-hydroxy-4-phenylbutyl)-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-(3-amino-2-hydroxy-4-phenylbutyl)-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)N(Cc1cccc(C(F)(F)F)c1)CC(O)C(N)Cc1ccccc1.
What is the InChIKey of tert-butyl N-(3-amino-2-hydroxy-4-phenylbutyl)-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is PXAWHGBSCKCZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N2O3/c1-22(2,3)31-21(30)28(14-17-10-7-11-18(12-17)23(24,25)26)15-20(29)19(27)13-16-8-5-4-6-9-16/h4-12,19-20,29H,13-15,27H2,1-3H3.
What are the key properties of tert-butyl N-(3-amino-2-hydroxy-4-phenylbutyl)-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate?
tert-butyl N-(3-amino-2-hydroxy-4-phenylbutyl)-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 438.49 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-amino-2-hydroxy-4-phenylbutyl)-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 68823723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).