tert-butyl N-[(2S)-1-[4-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C23H33N3O3 — CID 123434799

IUPACtert-butyl N-[(2S)-1-[4-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCc1cccc(C(C)c2cn(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cn2)c1C
InChIInChI=1S/C23H33N3O3/c1-14(2)20(25-22(28)29-23(6,7)8)21(27)26-12-19(24-13-26)17(5)18-11-9-10-15(3)16(18)4/h9-14,17,20H,1-8H3,(H,25,28)/t17?,20-/m0/s1
InChIKeyGXOYLIWYZPNBMK-OZBJMMHXSA-N
MW399.54 g/mol
LogP4.84
Rot. Bonds5

About tert-butyl N-[(2S)-1-[4-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[4-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123434799) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[4-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID123434799
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Nametert-butyl N-[(2S)-1-[4-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCc1cccc(C(C)c2cn(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cn2)c1C
InChIInChI=1S/C23H33N3O3/c1-14(2)20(25-22(28)29-23(6,7)8)21(27)26-12-19(24-13-26)17(5)18-11-9-10-15(3)16(18)4/h9-14,17,20H,1-8H3,(H,25,28)/t17?,20-/m0/s1
InChIKeyGXOYLIWYZPNBMK-OZBJMMHXSA-N
XLogP4.84
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-methyl-3-[1-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]imidazol-4-yl]ethyl]phenyl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 68751807
tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038382
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038387
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039813
methyl 2-[[2-(2,3-dimethylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate
CID 18039817
tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18040090
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039234
tert-butyl N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate
CID 110414756
tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-tert-butylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041234
tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038953
[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl ethyl carbonate
CID 171346206
tert-butyl 4-(3-methylbutan-2-yl)imidazole-1-carboxylate
CID 153447175

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[4-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123434799) is tert-butyl N-[(2S)-1-[4-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[4-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[4-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is Cc1cccc(C(C)c2cn(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cn2)c1C.
What is the InChIKey of tert-butyl N-[(2S)-1-[4-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is GXOYLIWYZPNBMK-OZBJMMHXSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-14(2)20(25-22(28)29-23(6,7)8)21(27)26-12-19(24-13-26)17(5)18-11-9-10-15(3)16(18)4/h9-14,17,20H,1-8H3,(H,25,28)/t17?,20-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[4-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[4-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 399.54 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[4-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123434799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).