methyl 2,2-dideuterio-2-[[(2R)-2,3,4,4,4-pentadeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trideuteriomethyl)butanoyl]amino]acetate

C13H24N2O5 — CID 89288202

IUPACmethyl 2,2-dideuterio-2-[[(2R)-2,3,4,4,4-pentadeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trideuteriomethyl)butanoyl]amino]acetate
SMILES[2H]C([2H])(NC(=O)[C@]([2H])(NC(=O)OC(C)(C)C)C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])C(=O)OC
InChIInChI=1S/C13H24N2O5/c1-8(2)10(11(17)14-7-9(16)19-6)15-12(18)20-13(3,4)5/h8,10H,7H2,1-6H3,(H,14,17)(H,15,18)/t10-/m1/s1/i1D3,2D3,7D2,8D,10D
InChIKeyANHLFUWXEKATOI-WMBWEBJMSA-N
MW298.41 g/mol
LogP0.82
Rot. Bonds7

About methyl 2,2-dideuterio-2-[[(2R)-2,3,4,4,4-pentadeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trideuteriomethyl)butanoyl]amino]acetate

methyl 2,2-dideuterio-2-[[(2R)-2,3,4,4,4-pentadeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trideuteriomethyl)butanoyl]amino]acetate (PubChem CID 89288202) has the molecular formula C13H24N2O5 and a molecular weight of 298.41 g/mol. Its IUPAC name is methyl 2,2-dideuterio-2-[[(2R)-2,3,4,4,4-pentadeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trideuteriomethyl)butanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2,2-dideuterio-2-[[(2R)-2,3,4,4,4-pentadeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trideuteriomethyl)butanoyl]amino]acetate
PubChem CID89288202
Molecular FormulaC13H24N2O5
Molecular Weight298.41 g/mol
Exact Mass298.23
IUPAC Namemethyl 2,2-dideuterio-2-[[(2R)-2,3,4,4,4-pentadeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trideuteriomethyl)butanoyl]amino]acetate
SMILES[2H]C([2H])(NC(=O)[C@]([2H])(NC(=O)OC(C)(C)C)C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])C(=O)OC
InChIInChI=1S/C13H24N2O5/c1-8(2)10(11(17)14-7-9(16)19-6)15-12(18)20-13(3,4)5/h8,10H,7H2,1-6H3,(H,14,17)(H,15,18)/t10-/m1/s1/i1D3,2D3,7D2,8D,10D
InChIKeyANHLFUWXEKATOI-WMBWEBJMSA-N
XLogP0.82
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2,2-dideuterio-2-[[(2R)-2,3,4,4,4-pentadeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trideuteriomethyl)butanoyl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-3,3,3-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino](1,2-13C2)propanoic acid
CID 10241746
methyl 2-[[(2S)-2,3,4-trideuterio-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetate
CID 123260259
(2S)-2,3,3,3-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino](1,2,3-13C3)propanoic acid
CID 117064409
methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(prop-2-ynylamino)butanoate
CID 46845659
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
tert-butyl N-[(2S,3S,6R,7S)-3,6-dihydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]octan-2-yl]carbamate
CID 11079337
4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 4104742
1-O-tert-butyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 75487896
methyl (3S,4S)-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 10891099
methyl 2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]acetate
CID 21016958
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;propane
CID 144755686
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11687095

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dideuterio-2-[[(2R)-2,3,4,4,4-pentadeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trideuteriomethyl)butanoyl]amino]acetate?
The IUPAC name of methyl 2,2-dideuterio-2-[[(2R)-2,3,4,4,4-pentadeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trideuteriomethyl)butanoyl]amino]acetate (CID 89288202) is methyl 2,2-dideuterio-2-[[(2R)-2,3,4,4,4-pentadeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trideuteriomethyl)butanoyl]amino]acetate.
What is the SMILES notation for methyl 2,2-dideuterio-2-[[(2R)-2,3,4,4,4-pentadeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trideuteriomethyl)butanoyl]amino]acetate?
The canonical SMILES for methyl 2,2-dideuterio-2-[[(2R)-2,3,4,4,4-pentadeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trideuteriomethyl)butanoyl]amino]acetate is [2H]C([2H])(NC(=O)[C@]([2H])(NC(=O)OC(C)(C)C)C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])C(=O)OC.
What is the InChIKey of methyl 2,2-dideuterio-2-[[(2R)-2,3,4,4,4-pentadeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trideuteriomethyl)butanoyl]amino]acetate?
The InChIKey is ANHLFUWXEKATOI-WMBWEBJMSA-N. The full InChI is InChI=1S/C13H24N2O5/c1-8(2)10(11(17)14-7-9(16)19-6)15-12(18)20-13(3,4)5/h8,10H,7H2,1-6H3,(H,14,17)(H,15,18)/t10-/m1/s1/i1D3,2D3,7D2,8D,10D.
What are the key properties of methyl 2,2-dideuterio-2-[[(2R)-2,3,4,4,4-pentadeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trideuteriomethyl)butanoyl]amino]acetate?
methyl 2,2-dideuterio-2-[[(2R)-2,3,4,4,4-pentadeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trideuteriomethyl)butanoyl]amino]acetate has a molecular weight of 298.41 g/mol, XLogP of 0.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dideuterio-2-[[(2R)-2,3,4,4,4-pentadeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trideuteriomethyl)butanoyl]amino]acetate is sourced from PubChem (CID 89288202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).