(E)-imino-[(5S)-6-methoxy-5-[[(2S)-2-methylsulfonylpropanoyl]amino]-2,6-dioxohexylidene]azanium

C11H18N3O6S+ — CID 170532398

IUPAC(E)-imino-[(5S)-6-methoxy-5-[[(2S)-2-methylsulfonylpropanoyl]amino]-2,6-dioxohexylidene]azanium
SMILESCOC(=O)[C@H](CCC(=O)C=[N+]=N)NC(=O)[C@H](C)S(C)(=O)=O
InChIInChI=1S/C11H17N3O6S/c1-7(21(3,18)19)10(16)14-9(11(17)20-2)5-4-8(15)6-13-12/h6-7,9,12H,4-5H2,1-3H3/p+1/t7-,9-/m0/s1
InChIKeyOQYHHKCAAISYEF-CBAPKCEASA-O
MW320.35 g/mol
LogP-1.26
Rot. Bonds8

About (E)-imino-[(5S)-6-methoxy-5-[[(2S)-2-methylsulfonylpropanoyl]amino]-2,6-dioxohexylidene]azanium

(E)-imino-[(5S)-6-methoxy-5-[[(2S)-2-methylsulfonylpropanoyl]amino]-2,6-dioxohexylidene]azanium (PubChem CID 170532398) has the molecular formula C11H18N3O6S+ and a molecular weight of 320.35 g/mol. Its IUPAC name is (E)-imino-[(5S)-6-methoxy-5-[[(2S)-2-methylsulfonylpropanoyl]amino]-2,6-dioxohexylidene]azanium.

Molecular Properties

Compound Name(E)-imino-[(5S)-6-methoxy-5-[[(2S)-2-methylsulfonylpropanoyl]amino]-2,6-dioxohexylidene]azanium
PubChem CID170532398
Molecular FormulaC11H18N3O6S+
Molecular Weight320.35 g/mol
Exact Mass320.09
IUPAC Name(E)-imino-[(5S)-6-methoxy-5-[[(2S)-2-methylsulfonylpropanoyl]amino]-2,6-dioxohexylidene]azanium
SMILESCOC(=O)[C@H](CCC(=O)C=[N+]=N)NC(=O)[C@H](C)S(C)(=O)=O
InChIInChI=1S/C11H17N3O6S/c1-7(21(3,18)19)10(16)14-9(11(17)20-2)5-4-8(15)6-13-12/h6-7,9,12H,4-5H2,1-3H3/p+1/t7-,9-/m0/s1
InChIKeyOQYHHKCAAISYEF-CBAPKCEASA-O
XLogP-1.26
TPSA144.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 5-1.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-6-methoxy-5-[[(2S)-2-methylsulfinylpropanoyl]amino]-2,6-dioxohexylidene]azanium
CID 170532485
ethyl (2S)-6-diazo-2-[[(2S)-2-methylsulfonylpropanoyl]amino]-5-oxohexanoate
CID 170532510
(E)-[(5S)-6-ethoxy-5-[[(2S)-2-methylsulfanylpropanoyl]amino]-2,6-dioxohexylidene]-iminoazanium
CID 170532599
(E)-imino-[(5S)-5-[[(2S)-2-methylsulfanylpropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium
CID 170532531
methyl (2S)-6-diazo-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-5-oxohexanoate
CID 170443969
[(5S)-5-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-ethoxy-2,6-dioxohexylidene]-iminoazanium
CID 145243961
methyl (2S)-6-diazo-2-[[(2S)-2-methylsulfinylpropanoyl]amino]-5-oxohexanoate
CID 170532620
imino-[(5S)-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium
CID 145243982
2-methoxyethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170443905
3-methoxy-2-(2-methylsulfonylpropanoylamino)propanoic acid
CID 104517760
methyl (2S)-6-diazo-2-[[(2S)-2-methoxy-2-phenylacetyl]amino]-5-oxohexanoate
CID 170443977
1,1,2,2,2-pentadeuterioethyl (2S)-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170532483

Frequently Asked Questions

What is the IUPAC name of (E)-imino-[(5S)-6-methoxy-5-[[(2S)-2-methylsulfonylpropanoyl]amino]-2,6-dioxohexylidene]azanium?
The IUPAC name of (E)-imino-[(5S)-6-methoxy-5-[[(2S)-2-methylsulfonylpropanoyl]amino]-2,6-dioxohexylidene]azanium (CID 170532398) is (E)-imino-[(5S)-6-methoxy-5-[[(2S)-2-methylsulfonylpropanoyl]amino]-2,6-dioxohexylidene]azanium.
What is the SMILES notation for (E)-imino-[(5S)-6-methoxy-5-[[(2S)-2-methylsulfonylpropanoyl]amino]-2,6-dioxohexylidene]azanium?
The canonical SMILES for (E)-imino-[(5S)-6-methoxy-5-[[(2S)-2-methylsulfonylpropanoyl]amino]-2,6-dioxohexylidene]azanium is COC(=O)[C@H](CCC(=O)C=[N+]=N)NC(=O)[C@H](C)S(C)(=O)=O.
What is the InChIKey of (E)-imino-[(5S)-6-methoxy-5-[[(2S)-2-methylsulfonylpropanoyl]amino]-2,6-dioxohexylidene]azanium?
The InChIKey is OQYHHKCAAISYEF-CBAPKCEASA-O. The full InChI is InChI=1S/C11H17N3O6S/c1-7(21(3,18)19)10(16)14-9(11(17)20-2)5-4-8(15)6-13-12/h6-7,9,12H,4-5H2,1-3H3/p+1/t7-,9-/m0/s1.
What are the key properties of (E)-imino-[(5S)-6-methoxy-5-[[(2S)-2-methylsulfonylpropanoyl]amino]-2,6-dioxohexylidene]azanium?
(E)-imino-[(5S)-6-methoxy-5-[[(2S)-2-methylsulfonylpropanoyl]amino]-2,6-dioxohexylidene]azanium has a molecular weight of 320.35 g/mol, XLogP of -1.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-imino-[(5S)-6-methoxy-5-[[(2S)-2-methylsulfonylpropanoyl]amino]-2,6-dioxohexylidene]azanium is sourced from PubChem (CID 170532398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).