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

C25H33N3O5S — CID 18055350

IUPACtert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESCCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1cccc(O)c1
InChIInChI=1S/C25H33N3O5S/c1-6-28(23(31)20(15-34)27-24(32)33-25(3,4)5)21(17-11-9-12-18(29)14-17)22(30)26-19-13-8-7-10-16(19)2/h7-14,20-21,29,34H,6,15H2,1-5H3,(H,26,30)(H,27,32)
InChIKeyPKKIEWFSZIBHOL-UHFFFAOYSA-N
MW487.62 g/mol
LogP4.05
Rot. Bonds8

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

tert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18055350) has the molecular formula C25H33N3O5S and a molecular weight of 487.62 g/mol. Its IUPAC name is tert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
PubChem CID18055350
Molecular FormulaC25H33N3O5S
Molecular Weight487.62 g/mol
Exact Mass487.21
IUPAC Nametert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESCCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1cccc(O)c1
InChIInChI=1S/C25H33N3O5S/c1-6-28(23(31)20(15-34)27-24(32)33-25(3,4)5)21(17-11-9-12-18(29)14-17)22(30)26-19-13-8-7-10-16(19)2/h7-14,20-21,29,34H,6,15H2,1-5H3,(H,26,30)(H,27,32)
InChIKeyPKKIEWFSZIBHOL-UHFFFAOYSA-N
XLogP4.05
TPSA107.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-amino-1-[ethyl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18049650
tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057345
tert-butyl N-[1-[ethyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055305
tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055485
tert-butyl N-[1-[ethyl-[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055380
tert-butyl N-[1-[2-hydroxyethyl-[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056745
tert-butyl N-[1-[ethyl-[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043920
tert-butyl N-[1-[cyanomethyl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18033120
ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate
CID 18055356
tert-butyl N-[1-[ethyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18066675
tert-butyl N-[1-[heptyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18060120
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055293

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18055350) is tert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is CCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1cccc(O)c1.
What is the InChIKey of tert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The InChIKey is PKKIEWFSZIBHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5S/c1-6-28(23(31)20(15-34)27-24(32)33-25(3,4)5)21(17-11-9-12-18(29)14-17)22(30)26-19-13-8-7-10-16(19)2/h7-14,20-21,29,34H,6,15H2,1-5H3,(H,26,30)(H,27,32).
What are the key properties of tert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
tert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 487.62 g/mol, XLogP of 4.05, 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-[ethyl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18055350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).