methyl (3S)-3-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate

C19H19F7N2O6 — CID 126729026

About methyl (3S)-3-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate

methyl (3S)-3-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (PubChem CID 126729026) has the molecular formula C19H19F7N2O6 and a molecular weight of 504.36 g/mol. Its IUPAC name is methyl (3S)-3-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
• PubChem CID: 126729026
• Molecular Formula: C19H19F7N2O6
• Molecular Weight: 504.36 g/mol
• Exact Mass: 504.11
• IUPAC Name: methyl (3S)-3-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
• SMILES: COC(=O)C[C@H](NC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)C)C(=O)COc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C19H19F7N2O6/c1-7(2)15(28-18(32)19(24,25)26)17(31)27-10(5-12(30)33-3)11(29)6-34-16-13(22)8(20)4-9(21)14(16)23/h4,7,10,15H,5-6H2,1-3H3,(H,27,31)(H,28,32)/t10-,15-/m0/s1
• InChIKey: DMNADVXJFQAOHD-BONVTDFDSA-N
• XLogP: 1.94
• TPSA: 110.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.36
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?

The IUPAC name of methyl (3S)-3-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (CID 126729026) is methyl (3S)-3-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.

What is the SMILES notation for methyl (3S)-3-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?

The canonical SMILES for methyl (3S)-3-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate is COC(=O)C[C@H](NC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)C)C(=O)COc1c(F)c(F)cc(F)c1F.

What is the InChIKey of methyl (3S)-3-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?

The InChIKey is DMNADVXJFQAOHD-BONVTDFDSA-N. The full InChI is InChI=1S/C19H19F7N2O6/c1-7(2)15(28-18(32)19(24,25)26)17(31)27-10(5-12(30)33-3)11(29)6-34-16-13(22)8(20)4-9(21)14(16)23/h4,7,10,15H,5-6H2,1-3H3,(H,27,31)(H,28,32)/t10-,15-/m0/s1.

What are the key properties of methyl (3S)-3-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?

methyl (3S)-3-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate has a molecular weight of 504.36 g/mol, XLogP of 1.94, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate is sourced from PubChem (CID 126729026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).