(3S)-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[(2S)-2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]propanoic acid

C27H31FN2O4S — CID 176789115

About (3S)-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[(2S)-2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]propanoic acid

(3S)-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[(2S)-2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]propanoic acid (PubChem CID 176789115) has the molecular formula C27H31FN2O4S and a molecular weight of 498.62 g/mol. Its IUPAC name is (3S)-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[(2S)-2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[(2S)-2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]propanoic acid
• PubChem CID: 176789115
• Molecular Formula: C27H31FN2O4S
• Molecular Weight: 498.62 g/mol
• Exact Mass: 498.20
• IUPAC Name: (3S)-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[(2S)-2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]propanoic acid
• SMILES: Cc1cc(=O)n([C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)c2csc(-c3c(C)cccc3C)c2)cc1F
• InChI: InChI=1S/C27H31FN2O4S/c1-15(2)9-22(30-13-20(28)18(5)10-24(30)31)27(34)29-21(12-25(32)33)19-11-23(35-14-19)26-16(3)7-6-8-17(26)4/h6-8,10-11,13-15,21-22H,9,12H2,1-5H3,(H,29,34)(H,32,33)/t21-,22-/m0/s1
• InChIKey: KBAGKFNABRUKQP-VXKWHMMOSA-N
• XLogP: 5.56
• TPSA: 88.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.62
LogP ≤ 5	5.56
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)thiophen-3-yl]-3-[[(2S)-2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]propanoic acid?

The IUPAC name of (3S)-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[(2S)-2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]propanoic acid (CID 176789115) is (3S)-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[(2S)-2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]propanoic acid.

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

The canonical SMILES for (3S)-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[(2S)-2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]propanoic acid is Cc1cc(=O)n([C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)c2csc(-c3c(C)cccc3C)c2)cc1F.

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

The InChIKey is KBAGKFNABRUKQP-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H31FN2O4S/c1-15(2)9-22(30-13-20(28)18(5)10-24(30)31)27(34)29-21(12-25(32)33)19-11-23(35-14-19)26-16(3)7-6-8-17(26)4/h6-8,10-11,13-15,21-22H,9,12H2,1-5H3,(H,29,34)(H,32,33)/t21-,22-/m0/s1.

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

(3S)-3-[5-(2,6-dimethylphenyl)thiophen-3-yl]-3-[[(2S)-2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]propanoic acid has a molecular weight of 498.62 g/mol, XLogP of 5.56, 9 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)thiophen-3-yl]-3-[[(2S)-2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 176789115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).