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

C23H23N3O5 — CID 135366500

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

(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[4-(2-methylphenyl)phenyl]propanoic acid (PubChem CID 135366500) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[4-(2-methylphenyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[4-(2-methylphenyl)phenyl]propanoic acid
• PubChem CID: 135366500
• Molecular Formula: C23H23N3O5
• Molecular Weight: 421.45 g/mol
• Exact Mass: 421.16
• IUPAC Name: (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[4-(2-methylphenyl)phenyl]propanoic acid
• SMILES: Cc1ccccc1-c1ccc([C@H](CC(=O)O)NC(=O)Nc2c(O)ccn(C)c2=O)cc1
• InChI: InChI=1S/C23H23N3O5/c1-14-5-3-4-6-17(14)15-7-9-16(10-8-15)18(13-20(28)29)24-23(31)25-21-19(27)11-12-26(2)22(21)30/h3-12,18,27H,13H2,1-2H3,(H,28,29)(H2,24,25,31)/t18-/m0/s1
• InChIKey: XKDXGCMWZYCQIN-SFHVURJKSA-N
• XLogP: 3.40
• TPSA: 120.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.45
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[4-(2-methylphenyl)phenyl]propanoic acid (CID 135366500) is (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[4-(2-methylphenyl)phenyl]propanoic acid.

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

The canonical SMILES for (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[4-(2-methylphenyl)phenyl]propanoic acid is Cc1ccccc1-c1ccc([C@H](CC(=O)O)NC(=O)Nc2c(O)ccn(C)c2=O)cc1.

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

The InChIKey is XKDXGCMWZYCQIN-SFHVURJKSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-14-5-3-4-6-17(14)15-7-9-16(10-8-15)18(13-20(28)29)24-23(31)25-21-19(27)11-12-26(2)22(21)30/h3-12,18,27H,13H2,1-2H3,(H,28,29)(H2,24,25,31)/t18-/m0/s1.

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

(3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[4-(2-methylphenyl)phenyl]propanoic acid has a molecular weight of 421.45 g/mol, XLogP of 3.40, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[4-(2-methylphenyl)phenyl]propanoic acid is sourced from PubChem (CID 135366500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).