2-[[(2S,3R)-3-[1-(4-fluorophenyl)indazol-5-yl]oxybutan-2-yl]amino]-2-oxoacetic acid

C₁₉H₁₈FN₃O₄ — CID 159521542

About 2-[[(2S,3R)-3-[1-(4-fluorophenyl)indazol-5-yl]oxybutan-2-yl]amino]-2-oxoacetic acid

2-[[(2S,3R)-3-[1-(4-fluorophenyl)indazol-5-yl]oxybutan-2-yl]amino]-2-oxoacetic acid (PubChem CID 159521542) has the molecular formula C₁₉H₁₈FN₃O₄ and a molecular weight of 371.37 g/mol. Its IUPAC name is 2-[[(2S,3R)-3-[1-(4-fluorophenyl)indazol-5-yl]oxybutan-2-yl]amino]-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[[(2S,3R)-3-[1-(4-fluorophenyl)indazol-5-yl]oxybutan-2-yl]amino]-2-oxoacetic acid
• PubChem CID: 159521542
• Molecular Formula: C₁₉H₁₈FN₃O₄
• Molecular Weight: 371.37 g/mol
• Exact Mass: 371.13
• IUPAC Name: 2-[[(2S,3R)-3-[1-(4-fluorophenyl)indazol-5-yl]oxybutan-2-yl]amino]-2-oxoacetic acid
• SMILES: C[C@H](NC(=O)C(=O)O)[C@@H](C)Oc1ccc2c(cnn2-c2ccc(F)cc2)c1
• InChI: InChI=1S/C19H18FN3O4/c1-11(22-18(24)19(25)26)12(2)27-16-7-8-17-13(9-16)10-21-23(17)15-5-3-14(20)4-6-15/h3-12H,1-2H3,(H,22,24)(H,25,26)/t11-,12+/m0/s1
• InChIKey: MBWCNCLCQOGHFP-NWDGAFQWSA-N
• XLogP: 2.52
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.37
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R)-3-[1-(4-fluorophenyl)indazol-5-yl]oxybutan-2-yl]amino]-2-oxoacetic acid?

The IUPAC name of 2-[[(2S,3R)-3-[1-(4-fluorophenyl)indazol-5-yl]oxybutan-2-yl]amino]-2-oxoacetic acid (CID 159521542) is 2-[[(2S,3R)-3-[1-(4-fluorophenyl)indazol-5-yl]oxybutan-2-yl]amino]-2-oxoacetic acid.

What is the SMILES notation for 2-[[(2S,3R)-3-[1-(4-fluorophenyl)indazol-5-yl]oxybutan-2-yl]amino]-2-oxoacetic acid?

The canonical SMILES for 2-[[(2S,3R)-3-[1-(4-fluorophenyl)indazol-5-yl]oxybutan-2-yl]amino]-2-oxoacetic acid is C[C@H](NC(=O)C(=O)O)[C@@H](C)Oc1ccc2c(cnn2-c2ccc(F)cc2)c1.

What is the InChIKey of 2-[[(2S,3R)-3-[1-(4-fluorophenyl)indazol-5-yl]oxybutan-2-yl]amino]-2-oxoacetic acid?

The InChIKey is MBWCNCLCQOGHFP-NWDGAFQWSA-N. The full InChI is InChI=1S/C19H18FN3O4/c1-11(22-18(24)19(25)26)12(2)27-16-7-8-17-13(9-16)10-21-23(17)15-5-3-14(20)4-6-15/h3-12H,1-2H3,(H,22,24)(H,25,26)/t11-,12+/m0/s1.

What are the key properties of 2-[[(2S,3R)-3-[1-(4-fluorophenyl)indazol-5-yl]oxybutan-2-yl]amino]-2-oxoacetic acid?

2-[[(2S,3R)-3-[1-(4-fluorophenyl)indazol-5-yl]oxybutan-2-yl]amino]-2-oxoacetic acid has a molecular weight of 371.37 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,3R)-3-[1-(4-fluorophenyl)indazol-5-yl]oxybutan-2-yl]amino]-2-oxoacetic acid is sourced from PubChem (CID 159521542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159521542 — identifiers, structure, computed properties (public domain)

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