(3S)-3-[[(2S)-2-[3-[(2-methoxyacetyl)amino]-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C23H23F4N3O8 — CID 42602252

About (3S)-3-[[(2S)-2-[3-[(2-methoxyacetyl)amino]-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

(3S)-3-[[(2S)-2-[3-[(2-methoxyacetyl)amino]-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 42602252) has the molecular formula C23H23F4N3O8 and a molecular weight of 545.44 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[3-[(2-methoxyacetyl)amino]-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[3-[(2-methoxyacetyl)amino]-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• PubChem CID: 42602252
• Molecular Formula: C23H23F4N3O8
• Molecular Weight: 545.44 g/mol
• Exact Mass: 545.14
• IUPAC Name: (3S)-3-[[(2S)-2-[3-[(2-methoxyacetyl)amino]-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• SMILES: CC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F)n1cccc(NC(=O)COC)c1=O
• InChI: InChI=1S/C23H23F4N3O8/c1-3-15(30-6-4-5-13(23(30)36)28-17(32)10-37-2)22(35)29-14(8-18(33)34)16(31)9-38-21-19(26)11(24)7-12(25)20(21)27/h4-7,14-15H,3,8-10H2,1-2H3,(H,28,32)(H,29,35)(H,33,34)/t14-,15-/m0/s1
• InChIKey: OLBNRFXZJWGPAZ-GJZGRUSLSA-N
• XLogP: 1.55
• TPSA: 153.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.44
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[3-[(2-methoxyacetyl)amino]-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[3-[(2-methoxyacetyl)amino]-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 42602252) is (3S)-3-[[(2S)-2-[3-[(2-methoxyacetyl)amino]-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[3-[(2-methoxyacetyl)amino]-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[3-[(2-methoxyacetyl)amino]-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is CC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F)n1cccc(NC(=O)COC)c1=O.

What is the InChIKey of (3S)-3-[[(2S)-2-[3-[(2-methoxyacetyl)amino]-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The InChIKey is OLBNRFXZJWGPAZ-GJZGRUSLSA-N. The full InChI is InChI=1S/C23H23F4N3O8/c1-3-15(30-6-4-5-13(23(30)36)28-17(32)10-37-2)22(35)29-14(8-18(33)34)16(31)9-38-21-19(26)11(24)7-12(25)20(21)27/h4-7,14-15H,3,8-10H2,1-2H3,(H,28,32)(H,29,35)(H,33,34)/t14-,15-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[3-[(2-methoxyacetyl)amino]-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

(3S)-3-[[(2S)-2-[3-[(2-methoxyacetyl)amino]-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 545.44 g/mol, XLogP of 1.55, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[3-[(2-methoxyacetyl)amino]-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 42602252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).