methyl 2-[[(2S)-2,3,4-trideuterio-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetate

C13H26N2O4 — CID 123260259

IUPACmethyl 2-[[(2S)-2,3,4-trideuterio-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetate
SMILES[2H]CC([2H])(C)[C@@]([2H])(CNCC(=O)OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H26N2O4/c1-9(2)10(7-14-8-11(16)18-6)15-12(17)19-13(3,4)5/h9-10,14H,7-8H2,1-6H3,(H,15,17)/t10-/m1/s1/i1D,9D,10D/t9?,10-
InChIKeyCOXHZTVRJCFGFT-NAQWTIJXSA-N
MW277.38 g/mol
LogP1.30
Rot. Bonds7

About methyl 2-[[(2S)-2,3,4-trideuterio-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetate

methyl 2-[[(2S)-2,3,4-trideuterio-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetate (PubChem CID 123260259) has the molecular formula C13H26N2O4 and a molecular weight of 277.38 g/mol. Its IUPAC name is methyl 2-[[(2S)-2,3,4-trideuterio-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2,3,4-trideuterio-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetate
PubChem CID123260259
Molecular FormulaC13H26N2O4
Molecular Weight277.38 g/mol
Exact Mass277.21
IUPAC Namemethyl 2-[[(2S)-2,3,4-trideuterio-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetate
SMILES[2H]CC([2H])(C)[C@@]([2H])(CNCC(=O)OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H26N2O4/c1-9(2)10(7-14-8-11(16)18-6)15-12(17)19-13(3,4)5/h9-10,14H,7-8H2,1-6H3,(H,15,17)/t10-/m1/s1/i1D,9D,10D/t9?,10-
InChIKeyCOXHZTVRJCFGFT-NAQWTIJXSA-N
XLogP1.30
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.38
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[(2S)-2,3,4-trideuterio-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate
CID 126652513
methyl 2-(2-iodopropylamino)acetate
CID 163571817
tert-butyl N-[(2S,3S,6R,7S)-3,6-dihydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]octan-2-yl]carbamate
CID 11079337
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]acetate
CID 123437177
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
methyl 2-[[5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate
CID 132521354
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;propane
CID 144755686
1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylphosphonous acid
CID 19880117
methyl 5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate
CID 72761181
tert-butyl N-[(2R)-1-(2-chloroprop-2-enylamino)propan-2-yl]carbamate
CID 130774480
tert-butyl N-[(2R)-1-(ethylamino)propan-2-yl]carbamate
CID 71301755
(2S)-2,3,3,4,5-pentadeuterio-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 88532736

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2,3,4-trideuterio-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetate?
The IUPAC name of methyl 2-[[(2S)-2,3,4-trideuterio-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetate (CID 123260259) is methyl 2-[[(2S)-2,3,4-trideuterio-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2S)-2,3,4-trideuterio-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2S)-2,3,4-trideuterio-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetate is [2H]CC([2H])(C)[C@@]([2H])(CNCC(=O)OC)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[[(2S)-2,3,4-trideuterio-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetate?
The InChIKey is COXHZTVRJCFGFT-NAQWTIJXSA-N. The full InChI is InChI=1S/C13H26N2O4/c1-9(2)10(7-14-8-11(16)18-6)15-12(17)19-13(3,4)5/h9-10,14H,7-8H2,1-6H3,(H,15,17)/t10-/m1/s1/i1D,9D,10D/t9?,10-.
What are the key properties of methyl 2-[[(2S)-2,3,4-trideuterio-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetate?
methyl 2-[[(2S)-2,3,4-trideuterio-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetate has a molecular weight of 277.38 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2,3,4-trideuterio-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetate is sourced from PubChem (CID 123260259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).