(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methoxy-2,5-dimethylphenyl)propanoic acid

C25H26ClN3O6 — CID 66768742

About (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methoxy-2,5-dimethylphenyl)propanoic acid

(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methoxy-2,5-dimethylphenyl)propanoic acid (PubChem CID 66768742) has the molecular formula C25H26ClN3O6 and a molecular weight of 499.95 g/mol. Its IUPAC name is (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methoxy-2,5-dimethylphenyl)propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methoxy-2,5-dimethylphenyl)propanoic acid
• PubChem CID: 66768742
• Molecular Formula: C25H26ClN3O6
• Molecular Weight: 499.95 g/mol
• Exact Mass: 499.15
• IUPAC Name: (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methoxy-2,5-dimethylphenyl)propanoic acid
• SMILES: COc1cc(C)c([C@H](CC(=O)O)NC(=O)Nc2c(O)ccn(Cc3ccccc3Cl)c2=O)cc1C
• InChI: InChI=1S/C25H26ClN3O6/c1-14-11-21(35-3)15(2)10-17(14)19(12-22(31)32)27-25(34)28-23-20(30)8-9-29(24(23)33)13-16-6-4-5-7-18(16)26/h4-11,19,30H,12-13H2,1-3H3,(H,31,32)(H2,27,28,34)/t19-/m0/s1
• InChIKey: WWXKIAPINBSLRD-IBGZPJMESA-N
• XLogP: 4.22
• TPSA: 129.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.95
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methoxy-2,5-dimethylphenyl)propanoic acid?

The IUPAC name of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methoxy-2,5-dimethylphenyl)propanoic acid (CID 66768742) is (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methoxy-2,5-dimethylphenyl)propanoic acid.

What is the SMILES notation for (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methoxy-2,5-dimethylphenyl)propanoic acid?

The canonical SMILES for (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methoxy-2,5-dimethylphenyl)propanoic acid is COc1cc(C)c([C@H](CC(=O)O)NC(=O)Nc2c(O)ccn(Cc3ccccc3Cl)c2=O)cc1C.

What is the InChIKey of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methoxy-2,5-dimethylphenyl)propanoic acid?

The InChIKey is WWXKIAPINBSLRD-IBGZPJMESA-N. The full InChI is InChI=1S/C25H26ClN3O6/c1-14-11-21(35-3)15(2)10-17(14)19(12-22(31)32)27-25(34)28-23-20(30)8-9-29(24(23)33)13-16-6-4-5-7-18(16)26/h4-11,19,30H,12-13H2,1-3H3,(H,31,32)(H2,27,28,34)/t19-/m0/s1.

What are the key properties of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methoxy-2,5-dimethylphenyl)propanoic acid?

(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methoxy-2,5-dimethylphenyl)propanoic acid has a molecular weight of 499.95 g/mol, XLogP of 4.22, 8 rotatable bonds, 4 hydrogen bond donors, and 6 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-(4-methoxy-2,5-dimethylphenyl)propanoic acid is sourced from PubChem (CID 66768742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).