tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C23H37N3O5S — CID 18055257

IUPACtert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESCCCCCNC(=O)C(c1ccc(O)c(C)c1)N(C)C(=O)C(CS)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H37N3O5S/c1-7-8-9-12-24-20(28)19(16-10-11-18(27)15(2)13-16)26(6)21(29)17(14-32)25-22(30)31-23(3,4)5/h10-11,13,17,19,27,32H,7-9,12,14H2,1-6H3,(H,24,28)(H,25,30)
InChIKeyHFTGXDYDGSNERU-UHFFFAOYSA-N
MW467.63 g/mol
LogP3.33
Rot. Bonds10

About tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18055257) has the molecular formula C23H37N3O5S and a molecular weight of 467.63 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
PubChem CID18055257
Molecular FormulaC23H37N3O5S
Molecular Weight467.63 g/mol
Exact Mass467.25
IUPAC Nametert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESCCCCCNC(=O)C(c1ccc(O)c(C)c1)N(C)C(=O)C(CS)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H37N3O5S/c1-7-8-9-12-24-20(28)19(16-10-11-18(27)15(2)13-16)26(6)21(29)17(14-32)25-22(30)31-23(3,4)5/h10-11,13,17,19,27,32H,7-9,12,14H2,1-6H3,(H,24,28)(H,25,30)
InChIKeyHFTGXDYDGSNERU-UHFFFAOYSA-N
XLogP3.33
TPSA107.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.63
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057535
tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055256
tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18060100
tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18054985
tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18037872
tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037870
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-[1-[cyclopropyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18011082
tert-butyl N-[1-[cyclobutyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18012222
tert-butyl N-[1-[butan-2-yl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18024762
tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18040152
tert-butyl N-[1-[butyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058467

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18055257) is tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is CCCCCNC(=O)C(c1ccc(O)c(C)c1)N(C)C(=O)C(CS)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The InChIKey is HFTGXDYDGSNERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O5S/c1-7-8-9-12-24-20(28)19(16-10-11-18(27)15(2)13-16)26(6)21(29)17(14-32)25-22(30)31-23(3,4)5/h10-11,13,17,19,27,32H,7-9,12,14H2,1-6H3,(H,24,28)(H,25,30).
What are the key properties of tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 467.63 g/mol, XLogP of 3.33, 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-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18055257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).