tert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamic acid

C23H27F5N2O3 — CID 69360361

IUPACtert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CNCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H27F5N2O3/c1-22(2,3)30(21(32)33)19(10-15-8-17(24)11-18(25)9-15)20(31)13-29-12-14-5-4-6-16(7-14)23(26,27)28/h4-9,11,19-20,29,31H,10,12-13H2,1-3H3,(H,32,33)/t19-,20-/m0/s1
InChIKeyVIOZEBGMGRTPMM-PMACEKPBSA-N
MW474.47 g/mol
LogP4.82
Rot. Bonds8

About tert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamic acid

tert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamic acid (PubChem CID 69360361) has the molecular formula C23H27F5N2O3 and a molecular weight of 474.47 g/mol. Its IUPAC name is tert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamic acid
PubChem CID69360361
Molecular FormulaC23H27F5N2O3
Molecular Weight474.47 g/mol
Exact Mass474.19
IUPAC Nametert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CNCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H27F5N2O3/c1-22(2,3)30(21(32)33)19(10-15-8-17(24)11-18(25)9-15)20(31)13-29-12-14-5-4-6-16(7-14)23(26,27)28/h4-9,11,19-20,29,31H,10,12-13H2,1-3H3,(H,32,33)/t19-,20-/m0/s1
InChIKeyVIOZEBGMGRTPMM-PMACEKPBSA-N
XLogP4.82
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze tert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl-[(2S,3R)-3-hydroxy-1-phenyl-4-[[2-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamic acid
CID 90782476
(2R,3S)-3-[(3,5-difluorophenyl)methyl]-5-methyl-1-[[3-(trifluoromethyl)phenyl]methylamino]hexan-2-ol
CID 123993428
tert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(2-ethylpyrimidin-4-yl)methylamino]-3-hydroxybutan-2-yl]carbamic acid
CID 69423368
tert-butyl-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid
CID 69420935
tert-butyl-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]butan-2-yl]carbamic acid
CID 69422913
N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 68610204
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,2,2-trifluoro-N-[3-(1-phenylethyl)phenyl]acetamide
CID 57487529
tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamate
CID 142662262
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 58802562
tert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-phenyl-3-[(3,3,3-trifluoro-2-hydroxypropanoyl)amino]butyl]amino]-1-phenylbutan-2-yl]carbamic acid
CID 57365846
[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamic acid
CID 69445746
[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]phenyl]-methylcarbamic acid
CID 68608164

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamic acid (CID 69360361) is tert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CNCc1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamic acid?
The InChIKey is VIOZEBGMGRTPMM-PMACEKPBSA-N. The full InChI is InChI=1S/C23H27F5N2O3/c1-22(2,3)30(21(32)33)19(10-15-8-17(24)11-18(25)9-15)20(31)13-29-12-14-5-4-6-16(7-14)23(26,27)28/h4-9,11,19-20,29,31H,10,12-13H2,1-3H3,(H,32,33)/t19-,20-/m0/s1.
What are the key properties of tert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamic acid?
tert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamic acid has a molecular weight of 474.47 g/mol, XLogP of 4.82, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamic acid is sourced from PubChem (CID 69360361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).