(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(2-methoxyethoxy)phenyl]propanoic acid

C25H26ClN3O7 — CID 66768082

About (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(2-methoxyethoxy)phenyl]propanoic acid

(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(2-methoxyethoxy)phenyl]propanoic acid (PubChem CID 66768082) has the molecular formula C25H26ClN3O7 and a molecular weight of 515.95 g/mol. Its IUPAC name is (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(2-methoxyethoxy)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(2-methoxyethoxy)phenyl]propanoic acid
• PubChem CID: 66768082
• Molecular Formula: C25H26ClN3O7
• Molecular Weight: 515.95 g/mol
• Exact Mass: 515.15
• IUPAC Name: (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(2-methoxyethoxy)phenyl]propanoic acid
• SMILES: COCCOc1cccc([C@H](CC(=O)O)NC(=O)Nc2c(O)ccn(Cc3ccccc3Cl)c2=O)c1
• InChI: InChI=1S/C25H26ClN3O7/c1-35-11-12-36-18-7-4-6-16(13-18)20(14-22(31)32)27-25(34)28-23-21(30)9-10-29(24(23)33)15-17-5-2-3-8-19(17)26/h2-10,13,20,30H,11-12,14-15H2,1H3,(H,31,32)(H2,27,28,34)/t20-/m0/s1
• InChIKey: HAWZUTJPDKNZEE-FQEVSTJZSA-N
• XLogP: 3.62
• TPSA: 139.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.95
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(2-methoxyethoxy)phenyl]propanoic acid?

The IUPAC name of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(2-methoxyethoxy)phenyl]propanoic acid (CID 66768082) is (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(2-methoxyethoxy)phenyl]propanoic acid.

What is the SMILES notation for (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(2-methoxyethoxy)phenyl]propanoic acid?

The canonical SMILES for (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(2-methoxyethoxy)phenyl]propanoic acid is COCCOc1cccc([C@H](CC(=O)O)NC(=O)Nc2c(O)ccn(Cc3ccccc3Cl)c2=O)c1.

What is the InChIKey of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(2-methoxyethoxy)phenyl]propanoic acid?

The InChIKey is HAWZUTJPDKNZEE-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H26ClN3O7/c1-35-11-12-36-18-7-4-6-16(13-18)20(14-22(31)32)27-25(34)28-23-21(30)9-10-29(24(23)33)15-17-5-2-3-8-19(17)26/h2-10,13,20,30H,11-12,14-15H2,1H3,(H,31,32)(H2,27,28,34)/t20-/m0/s1.

What are the key properties of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(2-methoxyethoxy)phenyl]propanoic acid?

(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(2-methoxyethoxy)phenyl]propanoic acid has a molecular weight of 515.95 g/mol, XLogP of 3.62, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[3-(2-methoxyethoxy)phenyl]propanoic acid is sourced from PubChem (CID 66768082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).