(E)-[(5S)-6-ethoxy-5-[[(2S)-2-methylsulfanylpropanoyl]amino]-2,6-dioxohexylidene]-iminoazanium

C12H20N3O4S+ — CID 170532599

IUPAC(E)-[(5S)-6-ethoxy-5-[[(2S)-2-methylsulfanylpropanoyl]amino]-2,6-dioxohexylidene]-iminoazanium
SMILESCCOC(=O)[C@H](CCC(=O)C=[N+]=N)NC(=O)[C@H](C)SC
InChIInChI=1S/C12H19N3O4S/c1-4-19-12(18)10(6-5-9(16)7-14-13)15-11(17)8(2)20-3/h7-8,10,13H,4-6H2,1-3H3/p+1/t8-,10-/m0/s1
InChIKeyUOYSUAWZZQNYTH-WPRPVWTQSA-O
MW302.38 g/mol
LogP0.45
Rot. Bonds9

About (E)-[(5S)-6-ethoxy-5-[[(2S)-2-methylsulfanylpropanoyl]amino]-2,6-dioxohexylidene]-iminoazanium

(E)-[(5S)-6-ethoxy-5-[[(2S)-2-methylsulfanylpropanoyl]amino]-2,6-dioxohexylidene]-iminoazanium (PubChem CID 170532599) has the molecular formula C12H20N3O4S+ and a molecular weight of 302.38 g/mol. Its IUPAC name is (E)-[(5S)-6-ethoxy-5-[[(2S)-2-methylsulfanylpropanoyl]amino]-2,6-dioxohexylidene]-iminoazanium.

Molecular Properties

Compound Name(E)-[(5S)-6-ethoxy-5-[[(2S)-2-methylsulfanylpropanoyl]amino]-2,6-dioxohexylidene]-iminoazanium
PubChem CID170532599
Molecular FormulaC12H20N3O4S+
Molecular Weight302.38 g/mol
Exact Mass302.12
IUPAC Name(E)-[(5S)-6-ethoxy-5-[[(2S)-2-methylsulfanylpropanoyl]amino]-2,6-dioxohexylidene]-iminoazanium
SMILESCCOC(=O)[C@H](CCC(=O)C=[N+]=N)NC(=O)[C@H](C)SC
InChIInChI=1S/C12H19N3O4S/c1-4-19-12(18)10(6-5-9(16)7-14-13)15-11(17)8(2)20-3/h7-8,10,13H,4-6H2,1-3H3/p+1/t8-,10-/m0/s1
InChIKeyUOYSUAWZZQNYTH-WPRPVWTQSA-O
XLogP0.45
TPSA110.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 50.45
H-Bond Donors ≤ 52
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'}

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Related Compounds

(E)-imino-[(5S)-5-[[(2S)-2-methylsulfanylpropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium
CID 170532531
[(5S)-5-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-ethoxy-2,6-dioxohexylidene]-iminoazanium
CID 145243961
(E)-imino-[(5S)-6-methoxy-5-[[(2S)-2-methylsulfinylpropanoyl]amino]-2,6-dioxohexylidene]azanium
CID 170532485
(E)-imino-[(5S)-6-methoxy-5-[[(2S)-2-methylsulfonylpropanoyl]amino]-2,6-dioxohexylidene]azanium
CID 170532398
ethyl (2S)-6-diazo-2-[[(2S)-2-methylsulfonylpropanoyl]amino]-5-oxohexanoate
CID 170532510
[(5S)-5-[[(2S)-2-amino-3-(1H-indol-2-yl)propanoyl]amino]-6-ethoxy-2,6-dioxohexylidene]-iminoazanium
CID 145243992
ethyl (2S)-6-diazo-2-(methoxycarbonylamino)-5-oxohexanoate
CID 101102878
imino-[(5S)-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium
CID 145243982
diethyl 2-[[4-amino-5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate
CID 86178402
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
[5-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]-6-ethoxy-2,6-dioxohexylidene]-methylideneazanium
CID 158729392

Frequently Asked Questions

What is the IUPAC name of (E)-[(5S)-6-ethoxy-5-[[(2S)-2-methylsulfanylpropanoyl]amino]-2,6-dioxohexylidene]-iminoazanium?
The IUPAC name of (E)-[(5S)-6-ethoxy-5-[[(2S)-2-methylsulfanylpropanoyl]amino]-2,6-dioxohexylidene]-iminoazanium (CID 170532599) is (E)-[(5S)-6-ethoxy-5-[[(2S)-2-methylsulfanylpropanoyl]amino]-2,6-dioxohexylidene]-iminoazanium.
What is the SMILES notation for (E)-[(5S)-6-ethoxy-5-[[(2S)-2-methylsulfanylpropanoyl]amino]-2,6-dioxohexylidene]-iminoazanium?
The canonical SMILES for (E)-[(5S)-6-ethoxy-5-[[(2S)-2-methylsulfanylpropanoyl]amino]-2,6-dioxohexylidene]-iminoazanium is CCOC(=O)[C@H](CCC(=O)C=[N+]=N)NC(=O)[C@H](C)SC.
What is the InChIKey of (E)-[(5S)-6-ethoxy-5-[[(2S)-2-methylsulfanylpropanoyl]amino]-2,6-dioxohexylidene]-iminoazanium?
The InChIKey is UOYSUAWZZQNYTH-WPRPVWTQSA-O. The full InChI is InChI=1S/C12H19N3O4S/c1-4-19-12(18)10(6-5-9(16)7-14-13)15-11(17)8(2)20-3/h7-8,10,13H,4-6H2,1-3H3/p+1/t8-,10-/m0/s1.
What are the key properties of (E)-[(5S)-6-ethoxy-5-[[(2S)-2-methylsulfanylpropanoyl]amino]-2,6-dioxohexylidene]-iminoazanium?
(E)-[(5S)-6-ethoxy-5-[[(2S)-2-methylsulfanylpropanoyl]amino]-2,6-dioxohexylidene]-iminoazanium has a molecular weight of 302.38 g/mol, XLogP of 0.45, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[(5S)-6-ethoxy-5-[[(2S)-2-methylsulfanylpropanoyl]amino]-2,6-dioxohexylidene]-iminoazanium is sourced from PubChem (CID 170532599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).