(3S)-3-[[(2R)-5-(2-fluoroanilino)-2-methyl-4,5-dioxopentanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C23H19F5N2O7 — CID 157266240

About (3S)-3-[[(2R)-5-(2-fluoroanilino)-2-methyl-4,5-dioxopentanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

(3S)-3-[[(2R)-5-(2-fluoroanilino)-2-methyl-4,5-dioxopentanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 157266240) has the molecular formula C23H19F5N2O7 and a molecular weight of 530.40 g/mol. Its IUPAC name is (3S)-3-[[(2R)-5-(2-fluoroanilino)-2-methyl-4,5-dioxopentanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2R)-5-(2-fluoroanilino)-2-methyl-4,5-dioxopentanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• PubChem CID: 157266240
• Molecular Formula: C23H19F5N2O7
• Molecular Weight: 530.40 g/mol
• Exact Mass: 530.11
• IUPAC Name: (3S)-3-[[(2R)-5-(2-fluoroanilino)-2-methyl-4,5-dioxopentanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• SMILES: C[C@H](CC(=O)C(=O)Nc1ccccc1F)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C23H19F5N2O7/c1-10(6-16(31)23(36)29-14-5-3-2-4-11(14)24)22(35)30-15(8-18(33)34)17(32)9-37-21-19(27)12(25)7-13(26)20(21)28/h2-5,7,10,15H,6,8-9H2,1H3,(H,29,36)(H,30,35)(H,33,34)/t10-,15+/m1/s1
• InChIKey: ZKKPMCCSYWWYQO-BMIGLBTASA-N
• XLogP: 2.52
• TPSA: 138.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.40
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R)-5-(2-fluoroanilino)-2-methyl-4,5-dioxopentanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The IUPAC name of (3S)-3-[[(2R)-5-(2-fluoroanilino)-2-methyl-4,5-dioxopentanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 157266240) is (3S)-3-[[(2R)-5-(2-fluoroanilino)-2-methyl-4,5-dioxopentanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

What is the SMILES notation for (3S)-3-[[(2R)-5-(2-fluoroanilino)-2-methyl-4,5-dioxopentanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The canonical SMILES for (3S)-3-[[(2R)-5-(2-fluoroanilino)-2-methyl-4,5-dioxopentanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is C[C@H](CC(=O)C(=O)Nc1ccccc1F)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F.

What is the InChIKey of (3S)-3-[[(2R)-5-(2-fluoroanilino)-2-methyl-4,5-dioxopentanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The InChIKey is ZKKPMCCSYWWYQO-BMIGLBTASA-N. The full InChI is InChI=1S/C23H19F5N2O7/c1-10(6-16(31)23(36)29-14-5-3-2-4-11(14)24)22(35)30-15(8-18(33)34)17(32)9-37-21-19(27)12(25)7-13(26)20(21)28/h2-5,7,10,15H,6,8-9H2,1H3,(H,29,36)(H,30,35)(H,33,34)/t10-,15+/m1/s1.

What are the key properties of (3S)-3-[[(2R)-5-(2-fluoroanilino)-2-methyl-4,5-dioxopentanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

(3S)-3-[[(2R)-5-(2-fluoroanilino)-2-methyl-4,5-dioxopentanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 530.40 g/mol, XLogP of 2.52, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2R)-5-(2-fluoroanilino)-2-methyl-4,5-dioxopentanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 157266240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).