3-[[(2S)-2-[3-(methoxycarbonylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid

C23H24F3N3O8 — CID 88934729

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

3-[[(2S)-2-[3-(methoxycarbonylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid (PubChem CID 88934729) has the molecular formula C23H24F3N3O8 and a molecular weight of 527.45 g/mol. Its IUPAC name is 3-[[(2S)-2-[3-(methoxycarbonylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-2-[3-(methoxycarbonylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid
• PubChem CID: 88934729
• Molecular Formula: C23H24F3N3O8
• Molecular Weight: 527.45 g/mol
• Exact Mass: 527.15
• IUPAC Name: 3-[[(2S)-2-[3-(methoxycarbonylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid
• SMILES: CC[C@@H](C(=O)NC(CC(=O)O)C(=O)COc1c(F)c(C)cc(F)c1F)n1cccc(NC(=O)OC)c1=O
• InChI: InChI=1S/C23H24F3N3O8/c1-4-15(29-7-5-6-13(22(29)34)28-23(35)36-3)21(33)27-14(9-17(31)32)16(30)10-37-20-18(25)11(2)8-12(24)19(20)26/h5-8,14-15H,4,9-10H2,1-3H3,(H,27,33)(H,28,35)(H,31,32)/t14?,15-/m0/s1
• InChIKey: JDWZUZDEBQVUFZ-LOACHALJSA-N
• XLogP: 2.31
• TPSA: 153.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.45
LogP ≤ 5	2.31
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 3-[[(2S)-2-[3-(methoxycarbonylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid?

The IUPAC name of 3-[[(2S)-2-[3-(methoxycarbonylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid (CID 88934729) is 3-[[(2S)-2-[3-(methoxycarbonylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid.

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

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

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

The InChIKey is JDWZUZDEBQVUFZ-LOACHALJSA-N. The full InChI is InChI=1S/C23H24F3N3O8/c1-4-15(29-7-5-6-13(22(29)34)28-23(35)36-3)21(33)27-14(9-17(31)32)16(30)10-37-20-18(25)11(2)8-12(24)19(20)26/h5-8,14-15H,4,9-10H2,1-3H3,(H,27,33)(H,28,35)(H,31,32)/t14?,15-/m0/s1.

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

3-[[(2S)-2-[3-(methoxycarbonylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid has a molecular weight of 527.45 g/mol, XLogP of 2.31, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-2-[3-(methoxycarbonylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid is sourced from PubChem (CID 88934729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).