tert-butyl N-[(2S,3R)-3-amino-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate

C26H36F3N3O4S — CID 70940757

IUPACtert-butyl N-[(2S,3R)-3-amino-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate
SMILESCC(C)CN(C[C@@H](N)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H36F3N3O4S/c1-18(2)16-32(37(34,35)21-13-11-20(12-14-21)26(27,28)29)17-22(30)23(15-19-9-7-6-8-10-19)31-24(33)36-25(3,4)5/h6-14,18,22-23H,15-17,30H2,1-5H3,(H,31,33)/t22-,23+/m1/s1
InChIKeyBMXRKTBCLCIKLT-PKTZIBPZSA-N
MW543.65 g/mol
LogP4.82
Rot. Bonds10

About tert-butyl N-[(2S,3R)-3-amino-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S,3R)-3-amino-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate (PubChem CID 70940757) has the molecular formula C26H36F3N3O4S and a molecular weight of 543.65 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-3-amino-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-3-amino-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate
PubChem CID70940757
Molecular FormulaC26H36F3N3O4S
Molecular Weight543.65 g/mol
Exact Mass543.24
IUPAC Nametert-butyl N-[(2S,3R)-3-amino-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate
SMILESCC(C)CN(C[C@@H](N)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H36F3N3O4S/c1-18(2)16-32(37(34,35)21-13-11-20(12-14-21)26(27,28)29)17-22(30)23(15-19-9-7-6-8-10-19)31-24(33)36-25(3,4)5/h6-14,18,22-23H,15-17,30H2,1-5H3,(H,31,33)/t22-,23+/m1/s1
InChIKeyBMXRKTBCLCIKLT-PKTZIBPZSA-N
XLogP4.82
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.65
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2S)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 59412309
tert-butyl N-[(2R,3S)-3-(methoxycarbonylamino)-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutan-2-yl]carbamate
CID 70308238
tris(4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide);bis(tert-butyl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate);tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate;methane
CID 161478326
tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 101151477
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 10813492
tert-butyl N-[3-hydroxy-4-[(3-methyl-2H-indazol-5-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 66769745
3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-4,5-dimethoxybenzamide
CID 172877440
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 24994475
tert-butyl N-[[4-[[(3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]benzoyl]amino]-N-propylcarbamate
CID 178102356
(2R,4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid
CID 22874299
4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid
CID 19037424

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-3-amino-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-3-amino-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate (CID 70940757) is tert-butyl N-[(2S,3R)-3-amino-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-3-amino-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-3-amino-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate is CC(C)CN(C[C@@H](N)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[(2S,3R)-3-amino-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate?
The InChIKey is BMXRKTBCLCIKLT-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H36F3N3O4S/c1-18(2)16-32(37(34,35)21-13-11-20(12-14-21)26(27,28)29)17-22(30)23(15-19-9-7-6-8-10-19)31-24(33)36-25(3,4)5/h6-14,18,22-23H,15-17,30H2,1-5H3,(H,31,33)/t22-,23+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3R)-3-amino-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-3-amino-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 543.65 g/mol, XLogP of 4.82, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-3-amino-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 70940757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).