S-(1,1,1-trideuteriopropan-2-yl) (2S)-6-diazo-5-oxo-2-[[(2S)-2-(trideuteriomethoxy)propanoyl]amino]hexanethioate

C13H21N3O4S — CID 175969024

IUPACS-(1,1,1-trideuteriopropan-2-yl) (2S)-6-diazo-5-oxo-2-[[(2S)-2-(trideuteriomethoxy)propanoyl]amino]hexanethioate
SMILES[2H]C([2H])([2H])O[C@@H](C)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)SC(C)C([2H])([2H])[2H]
InChIInChI=1S/C13H21N3O4S/c1-8(2)21-13(19)11(6-5-10(17)7-15-14)16-12(18)9(3)20-4/h7-9,11H,5-6H2,1-4H3,(H,16,18)/t9-,11-/m0/s1/i1D3,4D3/t8?,9-,11-
InChIKeyWLBQAKXIZRDXCN-VKCNELEBSA-N
MW321.43 g/mol
LogP0.82
Rot. Bonds11

About S-(1,1,1-trideuteriopropan-2-yl) (2S)-6-diazo-5-oxo-2-[[(2S)-2-(trideuteriomethoxy)propanoyl]amino]hexanethioate

S-(1,1,1-trideuteriopropan-2-yl) (2S)-6-diazo-5-oxo-2-[[(2S)-2-(trideuteriomethoxy)propanoyl]amino]hexanethioate (PubChem CID 175969024) has the molecular formula C13H21N3O4S and a molecular weight of 321.43 g/mol. Its IUPAC name is S-(1,1,1-trideuteriopropan-2-yl) (2S)-6-diazo-5-oxo-2-[[(2S)-2-(trideuteriomethoxy)propanoyl]amino]hexanethioate.

Molecular Properties

Compound NameS-(1,1,1-trideuteriopropan-2-yl) (2S)-6-diazo-5-oxo-2-[[(2S)-2-(trideuteriomethoxy)propanoyl]amino]hexanethioate
PubChem CID175969024
Molecular FormulaC13H21N3O4S
Molecular Weight321.43 g/mol
Exact Mass321.16
IUPAC NameS-(1,1,1-trideuteriopropan-2-yl) (2S)-6-diazo-5-oxo-2-[[(2S)-2-(trideuteriomethoxy)propanoyl]amino]hexanethioate
SMILES[2H]C([2H])([2H])O[C@@H](C)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)SC(C)C([2H])([2H])[2H]
InChIInChI=1S/C13H21N3O4S/c1-8(2)21-13(19)11(6-5-10(17)7-15-14)16-12(18)9(3)20-4/h7-9,11H,5-6H2,1-4H3,(H,16,18)/t9-,11-/m0/s1/i1D3,4D3/t8?,9-,11-
InChIKeyWLBQAKXIZRDXCN-VKCNELEBSA-N
XLogP0.82
TPSA108.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 50.82
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-(1,1,1-trideuteriopropan-2-yl) (2S)-6-diazo-5-oxo-2-[[(2S)-2-(trideuteriomethoxy)propanoyl]amino]hexanethioate with MolForge

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Related Compounds

6-diazo-2-(2-methoxypropanoylamino)-5-oxohexanethioic S-acid
CID 170436878
2-methoxyethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170443905
1,1,2,2,2-pentadeuterioethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170532483
2-(ethylamino)ethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170443912
methyl (2R)-2-deuterio-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170532408
[(1S)-1-cyanoethyl] (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170443886
[(4R)-oxepan-4-yl] (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170443847
benzyl (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170443831
(4,4,4-trifluoro-2-methylbutan-2-yl) (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170443857
(2S)-6-diazo-2-[[(2R,3R)-3-methoxy-2-methylbutanoyl]amino]-5-oxohexanoic acid
CID 170437059
6-diazo-2-(2-methoxypentanoylamino)-5-oxohexanoic acid
CID 170436974
S-propan-2-yl (2S)-2-amino-6-diazo-5-oxohexanethioate
CID 170443420

Frequently Asked Questions

What is the IUPAC name of S-(1,1,1-trideuteriopropan-2-yl) (2S)-6-diazo-5-oxo-2-[[(2S)-2-(trideuteriomethoxy)propanoyl]amino]hexanethioate?
The IUPAC name of S-(1,1,1-trideuteriopropan-2-yl) (2S)-6-diazo-5-oxo-2-[[(2S)-2-(trideuteriomethoxy)propanoyl]amino]hexanethioate (CID 175969024) is S-(1,1,1-trideuteriopropan-2-yl) (2S)-6-diazo-5-oxo-2-[[(2S)-2-(trideuteriomethoxy)propanoyl]amino]hexanethioate.
What is the SMILES notation for S-(1,1,1-trideuteriopropan-2-yl) (2S)-6-diazo-5-oxo-2-[[(2S)-2-(trideuteriomethoxy)propanoyl]amino]hexanethioate?
The canonical SMILES for S-(1,1,1-trideuteriopropan-2-yl) (2S)-6-diazo-5-oxo-2-[[(2S)-2-(trideuteriomethoxy)propanoyl]amino]hexanethioate is [2H]C([2H])([2H])O[C@@H](C)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)SC(C)C([2H])([2H])[2H].
What is the InChIKey of S-(1,1,1-trideuteriopropan-2-yl) (2S)-6-diazo-5-oxo-2-[[(2S)-2-(trideuteriomethoxy)propanoyl]amino]hexanethioate?
The InChIKey is WLBQAKXIZRDXCN-VKCNELEBSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-8(2)21-13(19)11(6-5-10(17)7-15-14)16-12(18)9(3)20-4/h7-9,11H,5-6H2,1-4H3,(H,16,18)/t9-,11-/m0/s1/i1D3,4D3/t8?,9-,11-.
What are the key properties of S-(1,1,1-trideuteriopropan-2-yl) (2S)-6-diazo-5-oxo-2-[[(2S)-2-(trideuteriomethoxy)propanoyl]amino]hexanethioate?
S-(1,1,1-trideuteriopropan-2-yl) (2S)-6-diazo-5-oxo-2-[[(2S)-2-(trideuteriomethoxy)propanoyl]amino]hexanethioate has a molecular weight of 321.43 g/mol, XLogP of 0.82, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1,1,1-trideuteriopropan-2-yl) (2S)-6-diazo-5-oxo-2-[[(2S)-2-(trideuteriomethoxy)propanoyl]amino]hexanethioate is sourced from PubChem (CID 175969024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).