Methyl (2R)-2-deuterio-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate

C₁₁H₁₇N₃O₅ — CID 170532408

About Methyl (2R)-2-deuterio-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate

Methyl (2R)-2-deuterio-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate (PubChem CID 170532408) has the molecular formula C₁₁H₁₇N₃O₅ and a molecular weight of 272.28 g/mol. Its IUPAC name is methyl (2R)-2-deuterio-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate.

Molecular Properties

• Compound Name: Methyl (2R)-2-deuterio-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
• PubChem CID: 170532408
• Molecular Formula: C₁₁H₁₇N₃O₅
• Molecular Weight: 272.28 g/mol
• Exact Mass: 272.12
• IUPAC Name: methyl (2R)-2-deuterio-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
• SMILES: [2H][C@](CCC(=O)C=[N+]=[N-])(NC(=O)[C@H](C)OC)C(=O)OC
• InChI: InChI=1S/C11H17N3O5/c1-7(18-2)10(16)14-9(11(17)19-3)5-4-8(15)6-13-12/h6-7,9H,4-5H2,1-3H3,(H,14,16)/t7-,9+/m0/s1/i9D
• InChIKey: CGPWHPWPXWCWOX-DGCJRTLJSA-N
• XLogP: -0.67
• TPSA: 118.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	272.28
LogP ≤ 5	-0.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 Methyl (2R)-2-deuterio-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate?

The IUPAC name of Methyl (2R)-2-deuterio-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate (CID 170532408) is methyl (2R)-2-deuterio-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate.

What is the SMILES notation for Methyl (2R)-2-deuterio-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate?

The canonical SMILES for Methyl (2R)-2-deuterio-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate is [2H][C@](CCC(=O)C=[N+]=[N-])(NC(=O)[C@H](C)OC)C(=O)OC.

What is the InChIKey of Methyl (2R)-2-deuterio-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate?

The InChIKey is CGPWHPWPXWCWOX-DGCJRTLJSA-N. The full InChI is InChI=1S/C11H17N3O5/c1-7(18-2)10(16)14-9(11(17)19-3)5-4-8(15)6-13-12/h6-7,9H,4-5H2,1-3H3,(H,14,16)/t7-,9+/m0/s1/i9D.

What are the key properties of Methyl (2R)-2-deuterio-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate?

Methyl (2R)-2-deuterio-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate has a molecular weight of 272.28 g/mol, XLogP of -0.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (2R)-2-deuterio-6-diazo-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate is sourced from PubChem (CID 170532408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170532408 — identifiers, structure, computed properties (public domain)

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