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

C23H35N3O5S — CID 18056139

IUPACtert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESC=CCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1ccccc1O
InChIInChI=1S/C23H35N3O5S/c1-8-13-26(20(29)16(14-32)24-21(30)31-23(5,6)7)18(19(28)25-22(2,3)4)15-11-9-10-12-17(15)27/h8-12,16,18,27,32H,1,13-14H2,2-7H3,(H,24,30)(H,25,28)
InChIKeyGGXOSJTUTKYWCA-UHFFFAOYSA-N
MW465.62 g/mol
LogP3.19
Rot. Bonds8

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

tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18056139) has the molecular formula C23H35N3O5S and a molecular weight of 465.62 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
PubChem CID18056139
Molecular FormulaC23H35N3O5S
Molecular Weight465.62 g/mol
Exact Mass465.23
IUPAC Nametert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESC=CCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1ccccc1O
InChIInChI=1S/C23H35N3O5S/c1-8-13-26(20(29)16(14-32)24-21(30)31-23(5,6)7)18(19(28)25-22(2,3)4)15-11-9-10-12-17(15)27/h8-12,16,18,27,32H,1,13-14H2,2-7H3,(H,24,30)(H,25,28)
InChIKeyGGXOSJTUTKYWCA-UHFFFAOYSA-N
XLogP3.19
TPSA107.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056141
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-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18060414
tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058134
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18213646
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-prop-2-enylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044844
tert-butyl N-[1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056159
tert-butyl N-[1-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056155
methyl 2-[[2-(2-hydroxyphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-prop-2-enylamino]acetyl]amino]acetate
CID 18044752
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18033564
tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055285
methyl 2-[[2-(2-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propylamino]acetyl]amino]acetate
CID 18057007

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18056139) is tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is C=CCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1ccccc1O.
What is the InChIKey of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The InChIKey is GGXOSJTUTKYWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O5S/c1-8-13-26(20(29)16(14-32)24-21(30)31-23(5,6)7)18(19(28)25-22(2,3)4)15-11-9-10-12-17(15)27/h8-12,16,18,27,32H,1,13-14H2,2-7H3,(H,24,30)(H,25,28).
What are the key properties of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 465.62 g/mol, XLogP of 3.19, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18056139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).