tert-butyl N-[(2S)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

C26H38N2O5S — CID 59412309

IUPACtert-butyl N-[(2S)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)CC(O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H38N2O5S/c1-19(2)17-28(34(31,32)22-14-12-20(3)13-15-22)18-24(29)23(16-21-10-8-7-9-11-21)27-25(30)33-26(4,5)6/h7-15,19,23-24,29H,16-18H2,1-6H3,(H,27,30)/t23-,24?/m0/s1
InChIKeyNFZLMTAQBSDPCJ-UXMRNZNESA-N
MW490.67 g/mol
LogP4.14
Rot. Bonds10

About tert-butyl N-[(2S)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 59412309) has the molecular formula C26H38N2O5S and a molecular weight of 490.67 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
PubChem CID59412309
Molecular FormulaC26H38N2O5S
Molecular Weight490.67 g/mol
Exact Mass490.25
IUPAC Nametert-butyl N-[(2S)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)CC(O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H38N2O5S/c1-19(2)17-28(34(31,32)22-14-12-20(3)13-15-22)18-24(29)23(16-21-10-8-7-9-11-21)27-25(30)33-26(4,5)6/h7-15,19,23-24,29H,16-18H2,1-6H3,(H,27,30)/t23-,24?/m0/s1
InChIKeyNFZLMTAQBSDPCJ-UXMRNZNESA-N
XLogP4.14
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.67
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 101151477
tert-butyl N-[4-[(4-cyano-2,2-dimethylbutyl)-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 20706750
tert-butyl N-[3-hydroxy-4-[(3-methyl-2H-indazol-5-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 66769745
tert-butyl N-[(2S)-4-[(5-cyano-2,2-dimethylpentyl)-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59093395
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-[(2R,3S)-3-(methoxycarbonylamino)-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutan-2-yl]carbamate
CID 70308238
[4-(1-aminoethenyl)phenyl]methyl N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 59979785
(2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide
CID 58359226
[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 67309517
N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide
CID 58779290
tert-butyl N-[(2S,3R)-3-amino-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 70940757
tert-butyl N-[(2S)-4-[[1-(2-cyanoethyl)cyclopentyl]methyl-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59093397

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (CID 59412309) is tert-butyl N-[(2S)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is Cc1ccc(S(=O)(=O)N(CC(C)C)CC(O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(2S)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?
The InChIKey is NFZLMTAQBSDPCJ-UXMRNZNESA-N. The full InChI is InChI=1S/C26H38N2O5S/c1-19(2)17-28(34(31,32)22-14-12-20(3)13-15-22)18-24(29)23(16-21-10-8-7-9-11-21)27-25(30)33-26(4,5)6/h7-15,19,23-24,29H,16-18H2,1-6H3,(H,27,30)/t23-,24?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2S)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 490.67 g/mol, XLogP of 4.14, 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)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 59412309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).