2-methoxyethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate

C13H21N3O6 — CID 170443905

IUPAC2-methoxyethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
SMILESCOCCOC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)[C@H](C)OC
InChIInChI=1S/C13H21N3O6/c1-9(21-3)12(18)16-11(5-4-10(17)8-15-14)13(19)22-7-6-20-2/h8-9,11H,4-7H2,1-3H3,(H,16,18)/t9-,11-/m0/s1
InChIKeyNOUNQXPJMPYVQF-ONGXEEELSA-N
MW315.33 g/mol
LogP-0.65
Rot. Bonds11

About 2-methoxyethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate

2-methoxyethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate (PubChem CID 170443905) has the molecular formula C13H21N3O6 and a molecular weight of 315.33 g/mol. Its IUPAC name is 2-methoxyethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate.

Molecular Properties

Compound Name2-methoxyethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
PubChem CID170443905
Molecular FormulaC13H21N3O6
Molecular Weight315.33 g/mol
Exact Mass315.14
IUPAC Name2-methoxyethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
SMILESCOCCOC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)[C@H](C)OC
InChIInChI=1S/C13H21N3O6/c1-9(21-3)12(18)16-11(5-4-10(17)8-15-14)13(19)22-7-6-20-2/h8-9,11H,4-7H2,1-3H3,(H,16,18)/t9-,11-/m0/s1
InChIKeyNOUNQXPJMPYVQF-ONGXEEELSA-N
XLogP-0.65
TPSA127.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(ethylamino)ethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170443912
1,1,2,2,2-pentadeuterioethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170532483
6-diazo-2-(2-methoxypropanoylamino)-5-oxohexanethioic S-acid
CID 170436878
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
(4,4,4-trifluoro-2-methylbutan-2-yl) (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170443857
methyl (2S)-6-diazo-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-5-oxohexanoate
CID 170443969
methyl (2R)-2-deuterio-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170532408
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
ethyl (2S)-6-diazo-2-[[(2S)-2-methylsulfonylpropanoyl]amino]-5-oxohexanoate
CID 170532510
S-(1,1,1-trideuteriopropan-2-yl) (2S)-6-diazo-5-oxo-2-[[(2S)-2-(trideuteriomethoxy)propanoyl]amino]hexanethioate
CID 175969024

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate?
The IUPAC name of 2-methoxyethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate (CID 170443905) is 2-methoxyethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate.
What is the SMILES notation for 2-methoxyethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate?
The canonical SMILES for 2-methoxyethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate is COCCOC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)[C@H](C)OC.
What is the InChIKey of 2-methoxyethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate?
The InChIKey is NOUNQXPJMPYVQF-ONGXEEELSA-N. The full InChI is InChI=1S/C13H21N3O6/c1-9(21-3)12(18)16-11(5-4-10(17)8-15-14)13(19)22-7-6-20-2/h8-9,11H,4-7H2,1-3H3,(H,16,18)/t9-,11-/m0/s1.
What are the key properties of 2-methoxyethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate?
2-methoxyethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate has a molecular weight of 315.33 g/mol, XLogP of -0.65, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate is sourced from PubChem (CID 170443905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).