tert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate

C23H28F4N2O3 — CID 68826545

IUPACtert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cc(F)cc(C(F)(F)F)c1)C[C@@H](O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C23H28F4N2O3/c1-22(2,3)32-21(31)29(13-16-9-17(23(25,26)27)12-18(24)10-16)14-20(30)19(28)11-15-7-5-4-6-8-15/h4-10,12,19-20,30H,11,13-14,28H2,1-3H3/t19-,20+/m0/s1
InChIKeyLVIOODFTWCLAGF-VQTJNVASSA-N
MW456.48 g/mol
LogP4.51
Rot. Bonds7

About tert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate

tert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 68826545) has the molecular formula C23H28F4N2O3 and a molecular weight of 456.48 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID68826545
Molecular FormulaC23H28F4N2O3
Molecular Weight456.48 g/mol
Exact Mass456.20
IUPAC Nametert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cc(F)cc(C(F)(F)F)c1)C[C@@H](O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C23H28F4N2O3/c1-22(2,3)32-21(31)29(13-16-9-17(23(25,26)27)12-18(24)10-16)14-20(30)19(28)11-15-7-5-4-6-8-15/h4-10,12,19-20,30H,11,13-14,28H2,1-3H3/t19-,20+/m0/s1
InChIKeyLVIOODFTWCLAGF-VQTJNVASSA-N
XLogP4.51
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-(3-amino-2-hydroxy-4-phenylbutyl)-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
CID 68823723
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-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-methylcarbamate
CID 59738347
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
tert-butyl N-benzyl-N-[(2S,3S)-2-hydroxy-3-(2-methylpropylamino)-4-phenylbutyl]carbamate
CID 67617922
[3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]carbamothioic S-acid
CID 91555948
benzyl N-[3-amino-4-(3-fluoro-5-prop-2-enoxyphenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]carbamate
CID 22046582
tert-butyl N-benzyl-N-[(2S)-2-hydroxy-2-phenylethyl]carbamate
CID 102250627
benzyl N-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 59692156

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate (CID 68826545) is tert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)N(Cc1cc(F)cc(C(F)(F)F)c1)C[C@@H](O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is LVIOODFTWCLAGF-VQTJNVASSA-N. The full InChI is InChI=1S/C23H28F4N2O3/c1-22(2,3)32-21(31)29(13-16-9-17(23(25,26)27)12-18(24)10-16)14-20(30)19(28)11-15-7-5-4-6-8-15/h4-10,12,19-20,30H,11,13-14,28H2,1-3H3/t19-,20+/m0/s1.
What are the key properties of tert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate?
tert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 456.48 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 68826545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).