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

C24H24ClN3O6 — CID 66768116

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

(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methoxyphenyl)propanoic acid (PubChem CID 66768116) has the molecular formula C24H24ClN3O6 and a molecular weight of 485.92 g/mol. Its IUPAC name is (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methoxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methoxyphenyl)propanoic acid
• PubChem CID: 66768116
• Molecular Formula: C24H24ClN3O6
• Molecular Weight: 485.92 g/mol
• Exact Mass: 485.14
• IUPAC Name: (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methoxyphenyl)propanoic acid
• SMILES: COc1ccc([C@H](CC(=O)O)NC(=O)Nc2c(O)c(C)cn(Cc3ccccc3Cl)c2=O)cc1
• InChI: InChI=1S/C24H24ClN3O6/c1-14-12-28(13-16-5-3-4-6-18(16)25)23(32)21(22(14)31)27-24(33)26-19(11-20(29)30)15-7-9-17(34-2)10-8-15/h3-10,12,19,31H,11,13H2,1-2H3,(H,29,30)(H2,26,27,33)/t19-/m0/s1
• InChIKey: IKUNYAFCFPYNMM-IBGZPJMESA-N
• XLogP: 3.91
• TPSA: 129.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.92
LogP ≤ 5	3.91
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-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methoxyphenyl)propanoic acid?

The IUPAC name of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methoxyphenyl)propanoic acid (CID 66768116) is (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methoxyphenyl)propanoic acid.

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

The canonical SMILES for (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methoxyphenyl)propanoic acid is COc1ccc([C@H](CC(=O)O)NC(=O)Nc2c(O)c(C)cn(Cc3ccccc3Cl)c2=O)cc1.

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

The InChIKey is IKUNYAFCFPYNMM-IBGZPJMESA-N. The full InChI is InChI=1S/C24H24ClN3O6/c1-14-12-28(13-16-5-3-4-6-18(16)25)23(32)21(22(14)31)27-24(33)26-19(11-20(29)30)15-7-9-17(34-2)10-8-15/h3-10,12,19,31H,11,13H2,1-2H3,(H,29,30)(H2,26,27,33)/t19-/m0/s1.

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

(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methoxyphenyl)propanoic acid has a molecular weight of 485.92 g/mol, XLogP of 3.91, 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-5-methyl-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 66768116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).