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

C₁₁H₁₈N₃O₅S+ — CID 170532485

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

(E)-imino-[(5S)-6-methoxy-5-[[(2S)-2-methylsulfinylpropanoyl]amino]-2,6-dioxohexylidene]azanium (PubChem CID 170532485) has the molecular formula C₁₁H₁₈N₃O₅S+ and a molecular weight of 304.35 g/mol. Its IUPAC name is (E)-imino-[(5S)-6-methoxy-5-[[(2S)-2-methylsulfinylpropanoyl]amino]-2,6-dioxohexylidene]azanium.

Molecular Properties

• Compound Name: (E)-imino-[(5S)-6-methoxy-5-[[(2S)-2-methylsulfinylpropanoyl]amino]-2,6-dioxohexylidene]azanium
• PubChem CID: 170532485
• Molecular Formula: C₁₁H₁₈N₃O₅S+
• Molecular Weight: 304.35 g/mol
• Exact Mass: 304.10
• IUPAC Name: (E)-imino-[(5S)-6-methoxy-5-[[(2S)-2-methylsulfinylpropanoyl]amino]-2,6-dioxohexylidene]azanium
• SMILES: COC(=O)[C@H](CCC(=O)C=[N+]=N)NC(=O)[C@H](C)S(C)=O
• InChI: InChI=1S/C11H17N3O5S/c1-7(20(3)18)10(16)14-9(11(17)19-2)5-4-8(15)6-13-12/h6-7,9,12H,4-5H2,1-3H3/p+1/t7-,9-,20?/m0/s1
• InChIKey: AXDGHGGSDVCEME-WVEBTQTCSA-O
• XLogP: -0.93
• TPSA: 127.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	304.35
LogP ≤ 5	-0.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of (E)-imino-[(5S)-6-methoxy-5-[[(2S)-2-methylsulfinylpropanoyl]amino]-2,6-dioxohexylidene]azanium?

The IUPAC name of (E)-imino-[(5S)-6-methoxy-5-[[(2S)-2-methylsulfinylpropanoyl]amino]-2,6-dioxohexylidene]azanium (CID 170532485) is (E)-imino-[(5S)-6-methoxy-5-[[(2S)-2-methylsulfinylpropanoyl]amino]-2,6-dioxohexylidene]azanium.

What is the SMILES notation for (E)-imino-[(5S)-6-methoxy-5-[[(2S)-2-methylsulfinylpropanoyl]amino]-2,6-dioxohexylidene]azanium?

The canonical SMILES for (E)-imino-[(5S)-6-methoxy-5-[[(2S)-2-methylsulfinylpropanoyl]amino]-2,6-dioxohexylidene]azanium is COC(=O)[C@H](CCC(=O)C=[N+]=N)NC(=O)[C@H](C)S(C)=O.

What is the InChIKey of (E)-imino-[(5S)-6-methoxy-5-[[(2S)-2-methylsulfinylpropanoyl]amino]-2,6-dioxohexylidene]azanium?

The InChIKey is AXDGHGGSDVCEME-WVEBTQTCSA-O. The full InChI is InChI=1S/C11H17N3O5S/c1-7(20(3)18)10(16)14-9(11(17)19-2)5-4-8(15)6-13-12/h6-7,9,12H,4-5H2,1-3H3/p+1/t7-,9-,20?/m0/s1.

What are the key properties of (E)-imino-[(5S)-6-methoxy-5-[[(2S)-2-methylsulfinylpropanoyl]amino]-2,6-dioxohexylidene]azanium?

(E)-imino-[(5S)-6-methoxy-5-[[(2S)-2-methylsulfinylpropanoyl]amino]-2,6-dioxohexylidene]azanium has a molecular weight of 304.35 g/mol, XLogP of -0.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-imino-[(5S)-6-methoxy-5-[[(2S)-2-methylsulfinylpropanoyl]amino]-2,6-dioxohexylidene]azanium is sourced from PubChem (CID 170532485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170532485 — identifiers, structure, computed properties (public domain)

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