3-[[(2S)-3-cyclopropyl-2-(2-oxo-1-pyridinyl)propanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid

C27H29N3O4 — CID 139579829

About 3-[[(2S)-3-cyclopropyl-2-(2-oxo-1-pyridinyl)propanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid

3-[[(2S)-3-cyclopropyl-2-(2-oxo-1-pyridinyl)propanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid (PubChem CID 139579829) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 3-[[(2S)-3-cyclopropyl-2-(2-oxo-1-pyridinyl)propanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-3-cyclopropyl-2-(2-oxo-1-pyridinyl)propanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid
• PubChem CID: 139579829
• Molecular Formula: C27H29N3O4
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.22
• IUPAC Name: 3-[[(2S)-3-cyclopropyl-2-(2-oxo-1-pyridinyl)propanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid
• SMILES: Cc1cccc(C)c1-c1cncc(C(CC(=O)O)NC(=O)[C@H](CC2CC2)n2ccccc2=O)c1
• InChI: InChI=1S/C27H29N3O4/c1-17-6-5-7-18(2)26(17)21-13-20(15-28-16-21)22(14-25(32)33)29-27(34)23(12-19-9-10-19)30-11-4-3-8-24(30)31/h3-8,11,13,15-16,19,22-23H,9-10,12,14H2,1-2H3,(H,29,34)(H,32,33)/t22?,23-/m0/s1
• InChIKey: XYMRYOTXWLPVIB-WCSIJFPASA-N
• XLogP: 4.20
• TPSA: 101.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-3-cyclopropyl-2-(2-oxo-1-pyridinyl)propanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid?

The IUPAC name of 3-[[(2S)-3-cyclopropyl-2-(2-oxo-1-pyridinyl)propanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid (CID 139579829) is 3-[[(2S)-3-cyclopropyl-2-(2-oxo-1-pyridinyl)propanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid.

What is the SMILES notation for 3-[[(2S)-3-cyclopropyl-2-(2-oxo-1-pyridinyl)propanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid?

The canonical SMILES for 3-[[(2S)-3-cyclopropyl-2-(2-oxo-1-pyridinyl)propanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid is Cc1cccc(C)c1-c1cncc(C(CC(=O)O)NC(=O)[C@H](CC2CC2)n2ccccc2=O)c1.

What is the InChIKey of 3-[[(2S)-3-cyclopropyl-2-(2-oxo-1-pyridinyl)propanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid?

The InChIKey is XYMRYOTXWLPVIB-WCSIJFPASA-N. The full InChI is InChI=1S/C27H29N3O4/c1-17-6-5-7-18(2)26(17)21-13-20(15-28-16-21)22(14-25(32)33)29-27(34)23(12-19-9-10-19)30-11-4-3-8-24(30)31/h3-8,11,13,15-16,19,22-23H,9-10,12,14H2,1-2H3,(H,29,34)(H,32,33)/t22?,23-/m0/s1.

What are the key properties of 3-[[(2S)-3-cyclopropyl-2-(2-oxo-1-pyridinyl)propanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid?

3-[[(2S)-3-cyclopropyl-2-(2-oxo-1-pyridinyl)propanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid has a molecular weight of 459.55 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-3-cyclopropyl-2-(2-oxo-1-pyridinyl)propanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid is sourced from PubChem (CID 139579829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).