(2S)-2-(2-ethoxy-3-pyridinyl)-2-[methyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetic acid

C₁₆H₂₂N₄O₄ — CID 97186887

About (2S)-2-(2-ethoxy-3-pyridinyl)-2-[methyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetic acid

(2S)-2-(2-ethoxy-3-pyridinyl)-2-[methyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetic acid (PubChem CID 97186887) has the molecular formula C₁₆H₂₂N₄O₄ and a molecular weight of 334.38 g/mol. Its IUPAC name is (2S)-2-(2-ethoxy-3-pyridinyl)-2-[methyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-(2-ethoxy-3-pyridinyl)-2-[methyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetic acid
• PubChem CID: 97186887
• Molecular Formula: C₁₆H₂₂N₄O₄
• Molecular Weight: 334.38 g/mol
• Exact Mass: 334.16
• IUPAC Name: (2S)-2-(2-ethoxy-3-pyridinyl)-2-[methyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetic acid
• SMILES: CCOc1ncccc1[C@@H](C(=O)O)N(C)Cc1nc(C(C)C)no1
• InChI: InChI=1S/C16H22N4O4/c1-5-23-15-11(7-6-8-17-15)13(16(21)22)20(4)9-12-18-14(10(2)3)19-24-12/h6-8,10,13H,5,9H2,1-4H3,(H,21,22)/t13-/m0/s1
• InChIKey: SSDWNWAVKUAVIE-ZDUSSCGKSA-N
• XLogP: 2.24
• TPSA: 101.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.38
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-ethoxy-3-pyridinyl)-2-[methyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetic acid?

The IUPAC name of (2S)-2-(2-ethoxy-3-pyridinyl)-2-[methyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetic acid (CID 97186887) is (2S)-2-(2-ethoxy-3-pyridinyl)-2-[methyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetic acid.

What is the SMILES notation for (2S)-2-(2-ethoxy-3-pyridinyl)-2-[methyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetic acid?

The canonical SMILES for (2S)-2-(2-ethoxy-3-pyridinyl)-2-[methyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetic acid is CCOc1ncccc1[C@@H](C(=O)O)N(C)Cc1nc(C(C)C)no1.

What is the InChIKey of (2S)-2-(2-ethoxy-3-pyridinyl)-2-[methyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetic acid?

The InChIKey is SSDWNWAVKUAVIE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N4O4/c1-5-23-15-11(7-6-8-17-15)13(16(21)22)20(4)9-12-18-14(10(2)3)19-24-12/h6-8,10,13H,5,9H2,1-4H3,(H,21,22)/t13-/m0/s1.

What are the key properties of (2S)-2-(2-ethoxy-3-pyridinyl)-2-[methyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetic acid?

(2S)-2-(2-ethoxy-3-pyridinyl)-2-[methyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetic acid has a molecular weight of 334.38 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2-ethoxy-3-pyridinyl)-2-[methyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetic acid is sourced from PubChem (CID 97186887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 97186887 — identifiers, structure, computed properties (public domain)

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