1,1,2,2,2-pentadeuterioethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate

C12H19N3O5 — CID 170532483

IUPAC1,1,2,2,2-pentadeuterioethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
SMILES[2H]C([2H])([2H])C([2H])([2H])OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)[C@H](C)OC
InChIInChI=1S/C12H19N3O5/c1-4-20-12(18)10(6-5-9(16)7-14-13)15-11(17)8(2)19-3/h7-8,10H,4-6H2,1-3H3,(H,15,17)/t8-,10-/m0/s1/i1D3,4D2
InChIKeyCERMJBOCMXFIQJ-RXWMWGMSSA-N
MW290.33 g/mol
LogP-0.28
Rot. Bonds10

About 1,1,2,2,2-pentadeuterioethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate

1,1,2,2,2-pentadeuterioethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate (PubChem CID 170532483) has the molecular formula C12H19N3O5 and a molecular weight of 290.33 g/mol. Its IUPAC name is 1,1,2,2,2-pentadeuterioethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate.

Molecular Properties

Compound Name1,1,2,2,2-pentadeuterioethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
PubChem CID170532483
Molecular FormulaC12H19N3O5
Molecular Weight290.33 g/mol
Exact Mass290.16
IUPAC Name1,1,2,2,2-pentadeuterioethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
SMILES[2H]C([2H])([2H])C([2H])([2H])OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)[C@H](C)OC
InChIInChI=1S/C12H19N3O5/c1-4-20-12(18)10(6-5-9(16)7-14-13)15-11(17)8(2)19-3/h7-8,10H,4-6H2,1-3H3,(H,15,17)/t8-,10-/m0/s1/i1D3,4D2
InChIKeyCERMJBOCMXFIQJ-RXWMWGMSSA-N
XLogP-0.28
TPSA118.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 1,1,2,2,2-pentadeuterioethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate with MolForge

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Related Compounds

2-methoxyethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170443905
6-diazo-2-(2-methoxypropanoylamino)-5-oxohexanethioic S-acid
CID 170436878
2-(ethylamino)ethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170443912
benzyl (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170443831
[(1S)-1-cyanoethyl] (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170443886
methyl (2R)-2-deuterio-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170532408
(4,4,4-trifluoro-2-methylbutan-2-yl) (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170443857
S-(1,1,1-trideuteriopropan-2-yl) (2S)-6-diazo-5-oxo-2-[[(2S)-2-(trideuteriomethoxy)propanoyl]amino]hexanethioate
CID 175969024
methyl (2S)-6-diazo-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-5-oxohexanoate
CID 170443969
methyl (2S)-6-diazo-2-[[(2S)-2-methylsulfinylpropanoyl]amino]-5-oxohexanoate
CID 170532620
propan-2-yl (2S)-6-diazo-2-[[(2R,3S)-3-methoxy-2-methylbutanoyl]amino]-5-oxohexanoate
CID 170443655
[(4R)-oxepan-4-yl] (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170443847

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,2-pentadeuterioethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate?
The IUPAC name of 1,1,2,2,2-pentadeuterioethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate (CID 170532483) is 1,1,2,2,2-pentadeuterioethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate.
What is the SMILES notation for 1,1,2,2,2-pentadeuterioethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate?
The canonical SMILES for 1,1,2,2,2-pentadeuterioethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate is [2H]C([2H])([2H])C([2H])([2H])OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)[C@H](C)OC.
What is the InChIKey of 1,1,2,2,2-pentadeuterioethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate?
The InChIKey is CERMJBOCMXFIQJ-RXWMWGMSSA-N. The full InChI is InChI=1S/C12H19N3O5/c1-4-20-12(18)10(6-5-9(16)7-14-13)15-11(17)8(2)19-3/h7-8,10H,4-6H2,1-3H3,(H,15,17)/t8-,10-/m0/s1/i1D3,4D2.
What are the key properties of 1,1,2,2,2-pentadeuterioethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate?
1,1,2,2,2-pentadeuterioethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate has a molecular weight of 290.33 g/mol, XLogP of -0.28, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,2-pentadeuterioethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate is sourced from PubChem (CID 170532483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).