tert-butyl N-[(2S)-1-[[3-(4-methoxyphenyl)cyclohexyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C23H36N2O4 — CID 15765445

IUPACtert-butyl N-[(2S)-1-[[3-(4-methoxyphenyl)cyclohexyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc(C2CCCC(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C2)cc1
InChIInChI=1S/C23H36N2O4/c1-15(2)20(25-22(27)29-23(3,4)5)21(26)24-18-9-7-8-17(14-18)16-10-12-19(28-6)13-11-16/h10-13,15,17-18,20H,7-9,14H2,1-6H3,(H,24,26)(H,25,27)/t17?,18?,20-/m0/s1
InChIKeyZYTMRCLBSDENTG-QLOJAFMTSA-N
MW404.55 g/mol
LogP4.39
Rot. Bonds6

About tert-butyl N-[(2S)-1-[[3-(4-methoxyphenyl)cyclohexyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[3-(4-methoxyphenyl)cyclohexyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 15765445) has the molecular formula C23H36N2O4 and a molecular weight of 404.55 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[3-(4-methoxyphenyl)cyclohexyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[3-(4-methoxyphenyl)cyclohexyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID15765445
Molecular FormulaC23H36N2O4
Molecular Weight404.55 g/mol
Exact Mass404.27
IUPAC Nametert-butyl N-[(2S)-1-[[3-(4-methoxyphenyl)cyclohexyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc(C2CCCC(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C2)cc1
InChIInChI=1S/C23H36N2O4/c1-15(2)20(25-22(27)29-23(3,4)5)21(26)24-18-9-7-8-17(14-18)16-10-12-19(28-6)13-11-16/h10-13,15,17-18,20H,7-9,14H2,1-6H3,(H,24,26)(H,25,27)/t17?,18?,20-/m0/s1
InChIKeyZYTMRCLBSDENTG-QLOJAFMTSA-N
XLogP4.39
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2S)-1-[[3-(4-methoxyphenyl)cyclohexyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-(cyclobutylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 62414196
tert-butyl N-[(1R,3S)-3-(4-chlorophenyl)cyclohexyl]carbamate
CID 139378065
tert-butyl N-[3-(4-phenylphenyl)cyclohexyl]carbamate
CID 139378275
tert-butyl N-[(2R)-1-(2,3-dihydro-1H-inden-2-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 97354698
tert-butyl N-[(1R,3S)-3-(2-methoxyphenyl)cyclohexyl]carbamate
CID 139378064
tert-butyl N-[(1R,3S)-3-(3-methylphenyl)cyclohexyl]carbamate
CID 139378150
tert-butyl N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]carbamate
CID 71064373
tert-butyl N-[(1S,3S)-3-(2-methylpropanoylamino)cyclohexyl]carbamate
CID 99581442
1-(2,5-dimethylphenyl)-3-[3-(4-methoxyphenyl)cyclohexyl]urea
CID 168974099
tert-butyl N-[3-[(4-methoxyphenyl)methylamino]cyclobutyl]carbamate
CID 103759298
tert-butyl N-[(2S,3S)-3-(4-methoxyphenyl)-5-oxopyrrolidin-2-yl]carbamate
CID 135251327
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[3-(4-methoxyphenyl)cyclohexyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[3-(4-methoxyphenyl)cyclohexyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 15765445) is tert-butyl N-[(2S)-1-[[3-(4-methoxyphenyl)cyclohexyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[3-(4-methoxyphenyl)cyclohexyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[3-(4-methoxyphenyl)cyclohexyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is COc1ccc(C2CCCC(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C2)cc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[3-(4-methoxyphenyl)cyclohexyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is ZYTMRCLBSDENTG-QLOJAFMTSA-N. The full InChI is InChI=1S/C23H36N2O4/c1-15(2)20(25-22(27)29-23(3,4)5)21(26)24-18-9-7-8-17(14-18)16-10-12-19(28-6)13-11-16/h10-13,15,17-18,20H,7-9,14H2,1-6H3,(H,24,26)(H,25,27)/t17?,18?,20-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[3-(4-methoxyphenyl)cyclohexyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[3-(4-methoxyphenyl)cyclohexyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 404.55 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[3-(4-methoxyphenyl)cyclohexyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 15765445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).