(3R)-3-[2-(2,6-dimethylphenyl)-5-fluoropyrimidin-4-yl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid

C27H30FN4O4+ — CID 176788830

About (3R)-3-[2-(2,6-dimethylphenyl)-5-fluoropyrimidin-4-yl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid

(3R)-3-[2-(2,6-dimethylphenyl)-5-fluoropyrimidin-4-yl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid (PubChem CID 176788830) has the molecular formula C27H30FN4O4+ and a molecular weight of 493.56 g/mol. Its IUPAC name is (3R)-3-[2-(2,6-dimethylphenyl)-5-fluoropyrimidin-4-yl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[2-(2,6-dimethylphenyl)-5-fluoropyrimidin-4-yl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
• PubChem CID: 176788830
• Molecular Formula: C27H30FN4O4+
• Molecular Weight: 493.56 g/mol
• Exact Mass: 493.22
• IUPAC Name: (3R)-3-[2-(2,6-dimethylphenyl)-5-fluoropyrimidin-4-yl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
• SMILES: [CH2+]C(C)C[C@@H](C(=O)N[C@H](CC(=O)O)c1nc(-c2c(C)cccc2C)ncc1F)n1ccc(C)cc1=O
• InChI: InChI=1S/C27H29FN4O4/c1-15(2)11-21(32-10-9-16(3)12-22(32)33)27(36)30-20(13-23(34)35)25-19(28)14-29-26(31-25)24-17(4)7-6-8-18(24)5/h6-10,12,14-15,20-21H,1,11,13H2,2-5H3,(H-,30,34,35,36)/p+1/t15?,20-,21+/m1/s1
• InChIKey: XYYKLZNCGDNFSA-CGDWMNPFSA-O
• XLogP: 4.10
• TPSA: 114.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.56
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(2,6-dimethylphenyl)-5-fluoropyrimidin-4-yl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?

The IUPAC name of (3R)-3-[2-(2,6-dimethylphenyl)-5-fluoropyrimidin-4-yl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid (CID 176788830) is (3R)-3-[2-(2,6-dimethylphenyl)-5-fluoropyrimidin-4-yl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid.

What is the SMILES notation for (3R)-3-[2-(2,6-dimethylphenyl)-5-fluoropyrimidin-4-yl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?

The canonical SMILES for (3R)-3-[2-(2,6-dimethylphenyl)-5-fluoropyrimidin-4-yl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid is [CH2+]C(C)C[C@@H](C(=O)N[C@H](CC(=O)O)c1nc(-c2c(C)cccc2C)ncc1F)n1ccc(C)cc1=O.

What is the InChIKey of (3R)-3-[2-(2,6-dimethylphenyl)-5-fluoropyrimidin-4-yl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?

The InChIKey is XYYKLZNCGDNFSA-CGDWMNPFSA-O. The full InChI is InChI=1S/C27H29FN4O4/c1-15(2)11-21(32-10-9-16(3)12-22(32)33)27(36)30-20(13-23(34)35)25-19(28)14-29-26(31-25)24-17(4)7-6-8-18(24)5/h6-10,12,14-15,20-21H,1,11,13H2,2-5H3,(H-,30,34,35,36)/p+1/t15?,20-,21+/m1/s1.

What are the key properties of (3R)-3-[2-(2,6-dimethylphenyl)-5-fluoropyrimidin-4-yl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?

(3R)-3-[2-(2,6-dimethylphenyl)-5-fluoropyrimidin-4-yl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid has a molecular weight of 493.56 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[2-(2,6-dimethylphenyl)-5-fluoropyrimidin-4-yl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid is sourced from PubChem (CID 176788830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).