tert-butyl N-methyl-N-[3-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]carbamate

C22H34N2O5 — CID 142877292

IUPACtert-butyl N-methyl-N-[3-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]carbamate
SMILESCc1ccccc1C(C)C(C(=O)NC(=O)OC(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H34N2O5/c1-14-12-10-11-13-16(14)15(2)17(24(9)20(27)29-22(6,7)8)18(25)23-19(26)28-21(3,4)5/h10-13,15,17H,1-9H3,(H,23,25,26)
InChIKeyNRUPLGKEWYOTOL-UHFFFAOYSA-N
MW406.52 g/mol
LogP4.39
Rot. Bonds4

About tert-butyl N-methyl-N-[3-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]carbamate

tert-butyl N-methyl-N-[3-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]carbamate (PubChem CID 142877292) has the molecular formula C22H34N2O5 and a molecular weight of 406.52 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[3-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[3-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]carbamate
PubChem CID142877292
Molecular FormulaC22H34N2O5
Molecular Weight406.52 g/mol
Exact Mass406.25
IUPAC Nametert-butyl N-methyl-N-[3-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]carbamate
SMILESCc1ccccc1C(C)C(C(=O)NC(=O)OC(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H34N2O5/c1-14-12-10-11-13-16(14)15(2)17(24(9)20(27)29-22(6,7)8)18(25)23-19(26)28-21(3,4)5/h10-13,15,17H,1-9H3,(H,23,25,26)
InChIKeyNRUPLGKEWYOTOL-UHFFFAOYSA-N
XLogP4.39
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-methyl-N-[3-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18020823
tert-butyl N-[1-[methyl-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055013
tert-butyl N-[2-[[(1R)-1-(2-methylphenyl)ethyl]amino]propyl]carbamate
CID 103390508
tert-butyl N-[2-[1-(2-methylphenyl)ethylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245604
tert-butyl N-[1-[cyclobutyl-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18011978
tert-butyl N-[1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18020819
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-diphenylpropanoic acid
CID 18352705
tert-butyl N-[(2S)-1-[1-(2-methylphenyl)ethylamino]-1-oxopent-4-en-2-yl]carbamate
CID 145213966
ditert-butyl 2-(2-methylphenyl)propanedioate
CID 11120338
tert-butyl N-(2-methyl-6-propan-2-ylphenyl)carbamate
CID 65142644
tert-butyl 2-[1-(2-methylphenyl)ethylamino]acetate
CID 60679878
benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122715456

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[3-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[3-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]carbamate (CID 142877292) is tert-butyl N-methyl-N-[3-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[3-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[3-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]carbamate is Cc1ccccc1C(C)C(C(=O)NC(=O)OC(C)(C)C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[3-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]carbamate?
The InChIKey is NRUPLGKEWYOTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O5/c1-14-12-10-11-13-16(14)15(2)17(24(9)20(27)29-22(6,7)8)18(25)23-19(26)28-21(3,4)5/h10-13,15,17H,1-9H3,(H,23,25,26).
What are the key properties of tert-butyl N-methyl-N-[3-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]carbamate?
tert-butyl N-methyl-N-[3-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]carbamate has a molecular weight of 406.52 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[3-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 142877292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).