[(1S)-1-cyanoethyl] (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate

C13H18N4O5 — CID 170443886

IUPAC[(1S)-1-cyanoethyl] (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
SMILESCO[C@H](C)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)O[C@@H](C)C#N
InChIInChI=1S/C13H18N4O5/c1-8(6-14)22-13(20)11(5-4-10(18)7-16-15)17-12(19)9(2)21-3/h7-9,11H,4-5H2,1-3H3,(H,17,19)/t8-,9+,11-/m0/s1
InChIKeyIERUHHQADGEUGE-NGZCFLSTSA-N
MW310.31 g/mol
LogP-0.39
Rot. Bonds9

About [(1S)-1-cyanoethyl] (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate

[(1S)-1-cyanoethyl] (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate (PubChem CID 170443886) has the molecular formula C13H18N4O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is [(1S)-1-cyanoethyl] (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate.

Molecular Properties

Compound Name[(1S)-1-cyanoethyl] (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
PubChem CID170443886
Molecular FormulaC13H18N4O5
Molecular Weight310.31 g/mol
Exact Mass310.13
IUPAC Name[(1S)-1-cyanoethyl] (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
SMILESCO[C@H](C)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)O[C@@H](C)C#N
InChIInChI=1S/C13H18N4O5/c1-8(6-14)22-13(20)11(5-4-10(18)7-16-15)17-12(19)9(2)21-3/h7-9,11H,4-5H2,1-3H3,(H,17,19)/t8-,9+,11-/m0/s1
InChIKeyIERUHHQADGEUGE-NGZCFLSTSA-N
XLogP-0.39
TPSA141.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [(1S)-1-cyanoethyl] (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl (2S)-2-[[(2S)-2-cyano-2-methoxyacetyl]amino]-6-diazo-5-oxohexanoate
CID 175969029
propan-2-yl (2S)-2-[(2-cyano-2-methoxyacetyl)amino]-6-diazo-5-oxohexanoate
CID 170443677
2-methoxyethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170443905
propan-2-yl (2S)-2-[(2-cyano-2-hydroxyacetyl)amino]-6-diazo-5-oxohexanoate
CID 170443676
6-diazo-2-(2-methoxypropanoylamino)-5-oxohexanethioic S-acid
CID 170436878
1,1,2,2,2-pentadeuterioethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170532483
propan-2-yl (2S)-6-diazo-2-[[(2R,3S)-3-methoxy-2-methylbutanoyl]amino]-5-oxohexanoate
CID 170443655
2-(ethylamino)ethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170443912
propan-2-yl (2S)-6-diazo-2-[[(2S,3R)-2-methoxy-3-methylpentanoyl]amino]-5-oxohexanoate
CID 170532363
propan-2-yl (2S)-6-diazo-2-[[(2R)-2-methoxy-3-oxobutanoyl]amino]-5-oxohexanoate
CID 170443686
benzyl (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170443831
propan-2-yl (2S)-6-diazo-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-5-oxohexanoate
CID 170443645

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyanoethyl] (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate?
The IUPAC name of [(1S)-1-cyanoethyl] (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate (CID 170443886) is [(1S)-1-cyanoethyl] (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate.
What is the SMILES notation for [(1S)-1-cyanoethyl] (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate?
The canonical SMILES for [(1S)-1-cyanoethyl] (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate is CO[C@H](C)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)O[C@@H](C)C#N.
What is the InChIKey of [(1S)-1-cyanoethyl] (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate?
The InChIKey is IERUHHQADGEUGE-NGZCFLSTSA-N. The full InChI is InChI=1S/C13H18N4O5/c1-8(6-14)22-13(20)11(5-4-10(18)7-16-15)17-12(19)9(2)21-3/h7-9,11H,4-5H2,1-3H3,(H,17,19)/t8-,9+,11-/m0/s1.
What are the key properties of [(1S)-1-cyanoethyl] (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate?
[(1S)-1-cyanoethyl] (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate has a molecular weight of 310.31 g/mol, XLogP of -0.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyanoethyl] (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate is sourced from PubChem (CID 170443886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).