(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2R)-2-(5-methyl-2-oxo-1-pyridinyl)-2-phenylacetyl]amino]propanoic acid

C30H29N3O4 — CID 139579971

About (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2R)-2-(5-methyl-2-oxo-1-pyridinyl)-2-phenylacetyl]amino]propanoic acid

(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2R)-2-(5-methyl-2-oxo-1-pyridinyl)-2-phenylacetyl]amino]propanoic acid (PubChem CID 139579971) has the molecular formula C30H29N3O4 and a molecular weight of 495.58 g/mol. Its IUPAC name is (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2R)-2-(5-methyl-2-oxo-1-pyridinyl)-2-phenylacetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2R)-2-(5-methyl-2-oxo-1-pyridinyl)-2-phenylacetyl]amino]propanoic acid
• PubChem CID: 139579971
• Molecular Formula: C30H29N3O4
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.22
• IUPAC Name: (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2R)-2-(5-methyl-2-oxo-1-pyridinyl)-2-phenylacetyl]amino]propanoic acid
• SMILES: Cc1ccc(=O)n([C@@H](C(=O)N[C@@H](CC(=O)O)c2cncc(-c3c(C)cccc3C)c2)c2ccccc2)c1
• InChI: InChI=1S/C30H29N3O4/c1-19-12-13-26(34)33(18-19)29(22-10-5-4-6-11-22)30(37)32-25(15-27(35)36)23-14-24(17-31-16-23)28-20(2)8-7-9-21(28)3/h4-14,16-18,25,29H,15H2,1-3H3,(H,32,37)(H,35,36)/t25-,29+/m0/s1
• InChIKey: MZJQYURZOHIYSW-ABYGYWHVSA-N
• XLogP: 4.76
• TPSA: 101.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2R)-2-(5-methyl-2-oxo-1-pyridinyl)-2-phenylacetyl]amino]propanoic acid (CID 139579971) is (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2R)-2-(5-methyl-2-oxo-1-pyridinyl)-2-phenylacetyl]amino]propanoic acid.

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

The canonical SMILES for (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2R)-2-(5-methyl-2-oxo-1-pyridinyl)-2-phenylacetyl]amino]propanoic acid is Cc1ccc(=O)n([C@@H](C(=O)N[C@@H](CC(=O)O)c2cncc(-c3c(C)cccc3C)c2)c2ccccc2)c1.

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

The InChIKey is MZJQYURZOHIYSW-ABYGYWHVSA-N. The full InChI is InChI=1S/C30H29N3O4/c1-19-12-13-26(34)33(18-19)29(22-10-5-4-6-11-22)30(37)32-25(15-27(35)36)23-14-24(17-31-16-23)28-20(2)8-7-9-21(28)3/h4-14,16-18,25,29H,15H2,1-3H3,(H,32,37)(H,35,36)/t25-,29+/m0/s1.

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

(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2R)-2-(5-methyl-2-oxo-1-pyridinyl)-2-phenylacetyl]amino]propanoic acid has a molecular weight of 495.58 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2R)-2-(5-methyl-2-oxo-1-pyridinyl)-2-phenylacetyl]amino]propanoic acid is sourced from PubChem (CID 139579971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).