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

C28H32N2O4 — CID 146189646

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

(3S)-3-[[(2S)-4-methyl-2-(3-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid (PubChem CID 146189646) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is (3S)-3-[[(2S)-4-methyl-2-(3-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-4-methyl-2-(3-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid
• PubChem CID: 146189646
• Molecular Formula: C28H32N2O4
• Molecular Weight: 460.57 g/mol
• Exact Mass: 460.24
• IUPAC Name: (3S)-3-[[(2S)-4-methyl-2-(3-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid
• SMILES: Cc1ccccc1-c1cccc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2cccc(C)c2=O)c1
• InChI: InChI=1S/C28H32N2O4/c1-18(2)15-25(30-14-8-10-20(4)28(30)34)27(33)29-24(17-26(31)32)22-12-7-11-21(16-22)23-13-6-5-9-19(23)3/h5-14,16,18,24-25H,15,17H2,1-4H3,(H,29,33)(H,31,32)/t24-,25-/m0/s1
• InChIKey: UCGXJXQBEKNGPC-DQEYMECFSA-N
• XLogP: 5.05
• TPSA: 88.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.57
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[[(2S)-4-methyl-2-(3-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid (CID 146189646) is (3S)-3-[[(2S)-4-methyl-2-(3-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid.

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

The canonical SMILES for (3S)-3-[[(2S)-4-methyl-2-(3-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid is Cc1ccccc1-c1cccc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2cccc(C)c2=O)c1.

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

The InChIKey is UCGXJXQBEKNGPC-DQEYMECFSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-18(2)15-25(30-14-8-10-20(4)28(30)34)27(33)29-24(17-26(31)32)22-12-7-11-21(16-22)23-13-6-5-9-19(23)3/h5-14,16,18,24-25H,15,17H2,1-4H3,(H,29,33)(H,31,32)/t24-,25-/m0/s1.

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

(3S)-3-[[(2S)-4-methyl-2-(3-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid has a molecular weight of 460.57 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-4-methyl-2-(3-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid is sourced from PubChem (CID 146189646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).