tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C24H39N3O5S — CID 18058134

IUPACtert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESCC(C)(C)NC(=O)C(c1ccccc1O)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C24H39N3O5S/c1-22(2,3)26-19(29)18(15-12-10-11-13-17(15)28)27(23(4,5)6)20(30)16(14-33)25-21(31)32-24(7,8)9/h10-13,16,18,28,33H,14H2,1-9H3,(H,25,31)(H,26,29)
InChIKeyIJQUTKOMFCBKOW-UHFFFAOYSA-N
MW481.66 g/mol
LogP3.80
Rot. Bonds6

About tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18058134) has the molecular formula C24H39N3O5S and a molecular weight of 481.66 g/mol. Its IUPAC name is tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
PubChem CID18058134
Molecular FormulaC24H39N3O5S
Molecular Weight481.66 g/mol
Exact Mass481.26
IUPAC Nametert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESCC(C)(C)NC(=O)C(c1ccccc1O)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C24H39N3O5S/c1-22(2,3)26-19(29)18(15-12-10-11-13-17(15)28)27(23(4,5)6)20(30)16(14-33)25-21(31)32-24(7,8)9/h10-13,16,18,28,33H,14H2,1-9H3,(H,25,31)(H,26,29)
InChIKeyIJQUTKOMFCBKOW-UHFFFAOYSA-N
XLogP3.80
TPSA107.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.66
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[tert-butyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058140
tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 18058145
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056139
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18060414
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18060129
tert-butyl N-[1-[tert-butyl-[1-(2-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046733
tert-butyl N-[1-[tert-butyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035340
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057294
tert-butyl N-[1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057264
tert-butyl N-[4-amino-1-[tert-butyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052440
tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18029799
tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058300

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18058134) is tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is CC(C)(C)NC(=O)C(c1ccccc1O)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The InChIKey is IJQUTKOMFCBKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O5S/c1-22(2,3)26-19(29)18(15-12-10-11-13-17(15)28)27(23(4,5)6)20(30)16(14-33)25-21(31)32-24(7,8)9/h10-13,16,18,28,33H,14H2,1-9H3,(H,25,31)(H,26,29).
What are the key properties of tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 481.66 g/mol, XLogP of 3.80, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18058134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).