tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C24H39N3O6S — CID 18028284

IUPACtert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCSCCC(NC(=O)OC(C)(C)C)C(=O)N(CCO)C(C(=O)NC(C)(C)C)c1ccc(O)cc1
InChIInChI=1S/C24H39N3O6S/c1-23(2,3)26-20(30)19(16-8-10-17(29)11-9-16)27(13-14-28)21(31)18(12-15-34-7)25-22(32)33-24(4,5)6/h8-11,18-19,28-29H,12-15H2,1-7H3,(H,25,32)(H,26,30)
InChIKeyWXEZMQSMFQKBBF-UHFFFAOYSA-N
MW497.66 g/mol
LogP2.82
Rot. Bonds10

About tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18028284) has the molecular formula C24H39N3O6S and a molecular weight of 497.66 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
PubChem CID18028284
Molecular FormulaC24H39N3O6S
Molecular Weight497.66 g/mol
Exact Mass497.26
IUPAC Nametert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCSCCC(NC(=O)OC(C)(C)C)C(=O)N(CCO)C(C(=O)NC(C)(C)C)c1ccc(O)cc1
InChIInChI=1S/C24H39N3O6S/c1-23(2,3)26-20(30)19(16-8-10-17(29)11-9-16)27(13-14-28)21(31)18(12-15-34-7)25-22(32)33-24(4,5)6/h8-11,18-19,28-29H,12-15H2,1-7H3,(H,25,32)(H,26,30)
InChIKeyWXEZMQSMFQKBBF-UHFFFAOYSA-N
XLogP2.82
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.66
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18028267
methyl 2-[[2-(4-ethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate
CID 18028357
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18026844
tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030565
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028524
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18026994
methyl 2-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]acetate
CID 18031147
tert-butyl N-[1-[ethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18026861
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028365
tert-butyl N-[3-hydroxy-1-[2-hydroxyethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18033983
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045669
tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18051369

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18028284) is tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CSCCC(NC(=O)OC(C)(C)C)C(=O)N(CCO)C(C(=O)NC(C)(C)C)c1ccc(O)cc1.
What is the InChIKey of tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The InChIKey is WXEZMQSMFQKBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O6S/c1-23(2,3)26-20(30)19(16-8-10-17(29)11-9-16)27(13-14-28)21(31)18(12-15-34-7)25-22(32)33-24(4,5)6/h8-11,18-19,28-29H,12-15H2,1-7H3,(H,25,32)(H,26,30).
What are the key properties of tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 497.66 g/mol, XLogP of 2.82, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18028284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).