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

C22H35N3O5S — CID 18055285

IUPACtert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESCCCCNC(=O)C(c1ccccc1O)N(CC)C(=O)C(CS)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H35N3O5S/c1-6-8-13-23-19(27)18(15-11-9-10-12-17(15)26)25(7-2)20(28)16(14-31)24-21(29)30-22(3,4)5/h9-12,16,18,26,31H,6-8,13-14H2,1-5H3,(H,23,27)(H,24,29)
InChIKeyWREXEDGIVQOXAQ-UHFFFAOYSA-N
MW453.61 g/mol
LogP3.02
Rot. Bonds10

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

tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18055285) has the molecular formula C22H35N3O5S and a molecular weight of 453.61 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
PubChem CID18055285
Molecular FormulaC22H35N3O5S
Molecular Weight453.61 g/mol
Exact Mass453.23
IUPAC Nametert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESCCCCNC(=O)C(c1ccccc1O)N(CC)C(=O)C(CS)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H35N3O5S/c1-6-8-13-23-19(27)18(15-11-9-10-12-17(15)26)25(7-2)20(28)16(14-31)24-21(29)30-22(3,4)5/h9-12,16,18,26,31H,6-8,13-14H2,1-5H3,(H,23,27)(H,24,29)
InChIKeyWREXEDGIVQOXAQ-UHFFFAOYSA-N
XLogP3.02
TPSA107.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[ethyl-[1-(2-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055302
tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021085
methyl 2-[[2-(2-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propylamino]acetyl]amino]acetate
CID 18057007
tert-butyl N-[1-[ethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055362
tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18051295
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055293
ethyl 3-[[2-(2-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-octylamino]acetyl]amino]propanoate
CID 18060426
tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056980
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055527
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-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056996

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18055285) is tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is CCCCNC(=O)C(c1ccccc1O)N(CC)C(=O)C(CS)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The InChIKey is WREXEDGIVQOXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O5S/c1-6-8-13-23-19(27)18(15-11-9-10-12-17(15)26)25(7-2)20(28)16(14-31)24-21(29)30-22(3,4)5/h9-12,16,18,26,31H,6-8,13-14H2,1-5H3,(H,23,27)(H,24,29).
What are the key properties of tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 453.61 g/mol, XLogP of 3.02, 10 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-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18055285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).