[2-(3-fluoroanilino)-2-oxoethyl]-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylazanium

C18H27FN3O4+ — CID 8846903

About [2-(3-fluoroanilino)-2-oxoethyl]-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylazanium

[2-(3-fluoroanilino)-2-oxoethyl]-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylazanium (PubChem CID 8846903) has the molecular formula C18H27FN3O4+ and a molecular weight of 368.43 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl]-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylazanium.

Molecular Properties

• Compound Name: [2-(3-fluoroanilino)-2-oxoethyl]-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylazanium
• PubChem CID: 8846903
• Molecular Formula: C18H27FN3O4+
• Molecular Weight: 368.43 g/mol
• Exact Mass: 368.20
• IUPAC Name: [2-(3-fluoroanilino)-2-oxoethyl]-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylazanium
• SMILES: COC(=O)[C@H](CC(C)C)NC(=O)C[NH+](C)CC(=O)Nc1cccc(F)c1
• InChI: InChI=1S/C18H26FN3O4/c1-12(2)8-15(18(25)26-4)21-17(24)11-22(3)10-16(23)20-14-7-5-6-13(19)9-14/h5-7,9,12,15H,8,10-11H2,1-4H3,(H,20,23)(H,21,24)/p+1/t15-/m0/s1
• InChIKey: SJVDQCKXNGYPKO-HNNXBMFYSA-O
• XLogP: -0.02
• TPSA: 88.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.43
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl]-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylazanium?

The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl]-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylazanium (CID 8846903) is [2-(3-fluoroanilino)-2-oxoethyl]-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylazanium.

What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl]-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylazanium?

The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl]-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylazanium is COC(=O)[C@H](CC(C)C)NC(=O)C[NH+](C)CC(=O)Nc1cccc(F)c1.

What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl]-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylazanium?

The InChIKey is SJVDQCKXNGYPKO-HNNXBMFYSA-O. The full InChI is InChI=1S/C18H26FN3O4/c1-12(2)8-15(18(25)26-4)21-17(24)11-22(3)10-16(23)20-14-7-5-6-13(19)9-14/h5-7,9,12,15H,8,10-11H2,1-4H3,(H,20,23)(H,21,24)/p+1/t15-/m0/s1.

What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl]-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylazanium?

[2-(3-fluoroanilino)-2-oxoethyl]-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylazanium has a molecular weight of 368.43 g/mol, XLogP of -0.02, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-fluoroanilino)-2-oxoethyl]-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8846903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).