[2-[[(2R,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium

C18H25F3N3O4+ — CID 8550996

About [2-[[(2R,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium

[2-[[(2R,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium (PubChem CID 8550996) has the molecular formula C18H25F3N3O4+ and a molecular weight of 404.41 g/mol. Its IUPAC name is [2-[[(2R,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium.

Molecular Properties

• Compound Name: [2-[[(2R,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
• PubChem CID: 8550996
• Molecular Formula: C18H25F3N3O4+
• Molecular Weight: 404.41 g/mol
• Exact Mass: 404.18
• IUPAC Name: [2-[[(2R,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
• SMILES: CC[C@H](C)[C@@H](NC(=O)C[NH+](C)CC(=O)Nc1ccc(F)c(F)c1F)C(=O)OC
• InChI: InChI=1S/C18H24F3N3O4/c1-5-10(2)17(18(27)28-4)23-14(26)9-24(3)8-13(25)22-12-7-6-11(19)15(20)16(12)21/h6-7,10,17H,5,8-9H2,1-4H3,(H,22,25)(H,23,26)/p+1/t10-,17+/m0/s1
• InChIKey: VHLHIJWKXPVCRM-DYZYQPBXSA-O
• XLogP: 0.26
• TPSA: 88.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.41
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?

The IUPAC name of [2-[[(2R,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium (CID 8550996) is [2-[[(2R,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium.

What is the SMILES notation for [2-[[(2R,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?

The canonical SMILES for [2-[[(2R,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium is CC[C@H](C)[C@@H](NC(=O)C[NH+](C)CC(=O)Nc1ccc(F)c(F)c1F)C(=O)OC.

What is the InChIKey of [2-[[(2R,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?

The InChIKey is VHLHIJWKXPVCRM-DYZYQPBXSA-O. The full InChI is InChI=1S/C18H24F3N3O4/c1-5-10(2)17(18(27)28-4)23-14(26)9-24(3)8-13(25)22-12-7-6-11(19)15(20)16(12)21/h6-7,10,17H,5,8-9H2,1-4H3,(H,22,25)(H,23,26)/p+1/t10-,17+/m0/s1.

What are the key properties of [2-[[(2R,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?

[2-[[(2R,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium has a molecular weight of 404.41 g/mol, XLogP of 0.26, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2R,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium is sourced from PubChem (CID 8550996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).