tert-butyl N-[(2S)-4-methyl-1-[[1,1,2,2,3,4,4,4-octadeuterio-3-(trideuteriomethyl)butyl]amino]-1-oxopentan-2-yl]carbamate

C16H32N2O3 — CID 50943912

IUPACtert-butyl N-[(2S)-4-methyl-1-[[1,1,2,2,3,4,4,4-octadeuterio-3-(trideuteriomethyl)butyl]amino]-1-oxopentan-2-yl]carbamate
SMILES[2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H32N2O3/c1-11(2)8-9-17-14(19)13(10-12(3)4)18-15(20)21-16(5,6)7/h11-13H,8-10H2,1-7H3,(H,17,19)(H,18,20)/t13-/m0/s1/i1D3,2D3,8D2,9D2,11D
InChIKeyBNOUQVLBWIOFGQ-RODQNBOZSA-N
MW311.51 g/mol
LogP3.09
Rot. Bonds9

About tert-butyl N-[(2S)-4-methyl-1-[[1,1,2,2,3,4,4,4-octadeuterio-3-(trideuteriomethyl)butyl]amino]-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-4-methyl-1-[[1,1,2,2,3,4,4,4-octadeuterio-3-(trideuteriomethyl)butyl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 50943912) has the molecular formula C16H32N2O3 and a molecular weight of 311.51 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-methyl-1-[[1,1,2,2,3,4,4,4-octadeuterio-3-(trideuteriomethyl)butyl]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-methyl-1-[[1,1,2,2,3,4,4,4-octadeuterio-3-(trideuteriomethyl)butyl]amino]-1-oxopentan-2-yl]carbamate
PubChem CID50943912
Molecular FormulaC16H32N2O3
Molecular Weight311.51 g/mol
Exact Mass311.31
IUPAC Nametert-butyl N-[(2S)-4-methyl-1-[[1,1,2,2,3,4,4,4-octadeuterio-3-(trideuteriomethyl)butyl]amino]-1-oxopentan-2-yl]carbamate
SMILES[2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H32N2O3/c1-11(2)8-9-17-14(19)13(10-12(3)4)18-15(20)21-16(5,6)7/h11-13H,8-10H2,1-7H3,(H,17,19)(H,18,20)/t13-/m0/s1/i1D3,2D3,8D2,9D2,11D
InChIKeyBNOUQVLBWIOFGQ-RODQNBOZSA-N
XLogP3.09
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.51
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(2S)-4-methyl-1-[[1,1,2,2,3,4,4,4-octadeuterio-3-(trideuteriomethyl)butyl]amino]-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 7038768
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetate
CID 7018767
tert-butyl N-[(2S)-1-[[(3S)-4-amino-3-hydroxybutyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 86629834
ethyl 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetate
CID 10041457
tert-butyl N-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 135363955
ethyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetate
CID 14236920
4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3243056
tert-butyl N-[1-(methoxyamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 23388437
tert-butyl N-[(2S)-1-[[(2S)-1-(2-acetylhydrazinyl)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 7256542
tert-butyl N-[(2S)-1-(1-hydroxypropan-2-ylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 101493965
[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl] 3-methyl-2-propan-2-ylbutanoate
CID 174639257
(2S)-5,5,5-trideuterio-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 71308985

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-methyl-1-[[1,1,2,2,3,4,4,4-octadeuterio-3-(trideuteriomethyl)butyl]amino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-methyl-1-[[1,1,2,2,3,4,4,4-octadeuterio-3-(trideuteriomethyl)butyl]amino]-1-oxopentan-2-yl]carbamate (CID 50943912) is tert-butyl N-[(2S)-4-methyl-1-[[1,1,2,2,3,4,4,4-octadeuterio-3-(trideuteriomethyl)butyl]amino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-methyl-1-[[1,1,2,2,3,4,4,4-octadeuterio-3-(trideuteriomethyl)butyl]amino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-methyl-1-[[1,1,2,2,3,4,4,4-octadeuterio-3-(trideuteriomethyl)butyl]amino]-1-oxopentan-2-yl]carbamate is [2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-4-methyl-1-[[1,1,2,2,3,4,4,4-octadeuterio-3-(trideuteriomethyl)butyl]amino]-1-oxopentan-2-yl]carbamate?
The InChIKey is BNOUQVLBWIOFGQ-RODQNBOZSA-N. The full InChI is InChI=1S/C16H32N2O3/c1-11(2)8-9-17-14(19)13(10-12(3)4)18-15(20)21-16(5,6)7/h11-13H,8-10H2,1-7H3,(H,17,19)(H,18,20)/t13-/m0/s1/i1D3,2D3,8D2,9D2,11D.
What are the key properties of tert-butyl N-[(2S)-4-methyl-1-[[1,1,2,2,3,4,4,4-octadeuterio-3-(trideuteriomethyl)butyl]amino]-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-4-methyl-1-[[1,1,2,2,3,4,4,4-octadeuterio-3-(trideuteriomethyl)butyl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 311.51 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-methyl-1-[[1,1,2,2,3,4,4,4-octadeuterio-3-(trideuteriomethyl)butyl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 50943912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).