(3S)-3-[2,5-dimethyl-3-(2-methylphenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid

C25H27N3O5 — CID 175562769

About (3S)-3-[2,5-dimethyl-3-(2-methylphenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid

(3S)-3-[2,5-dimethyl-3-(2-methylphenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid (PubChem CID 175562769) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is (3S)-3-[2,5-dimethyl-3-(2-methylphenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[2,5-dimethyl-3-(2-methylphenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
• PubChem CID: 175562769
• Molecular Formula: C25H27N3O5
• Molecular Weight: 449.51 g/mol
• Exact Mass: 449.20
• IUPAC Name: (3S)-3-[2,5-dimethyl-3-(2-methylphenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
• SMILES: Cc1cc(-c2ccccc2C)c(C)c([C@H](CC(=O)O)NC(=O)Nc2c(O)ccn(C)c2=O)c1
• InChI: InChI=1S/C25H27N3O5/c1-14-11-18(17-8-6-5-7-15(17)2)16(3)19(12-14)20(13-22(30)31)26-25(33)27-23-21(29)9-10-28(4)24(23)32/h5-12,20,29H,13H2,1-4H3,(H,30,31)(H2,26,27,33)/t20-/m0/s1
• InChIKey: FUHKLOJYJBMCTQ-FQEVSTJZSA-N
• XLogP: 4.02
• TPSA: 120.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.51
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2,5-dimethyl-3-(2-methylphenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?

The IUPAC name of (3S)-3-[2,5-dimethyl-3-(2-methylphenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid (CID 175562769) is (3S)-3-[2,5-dimethyl-3-(2-methylphenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid.

What is the SMILES notation for (3S)-3-[2,5-dimethyl-3-(2-methylphenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?

The canonical SMILES for (3S)-3-[2,5-dimethyl-3-(2-methylphenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid is Cc1cc(-c2ccccc2C)c(C)c([C@H](CC(=O)O)NC(=O)Nc2c(O)ccn(C)c2=O)c1.

What is the InChIKey of (3S)-3-[2,5-dimethyl-3-(2-methylphenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?

The InChIKey is FUHKLOJYJBMCTQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-14-11-18(17-8-6-5-7-15(17)2)16(3)19(12-14)20(13-22(30)31)26-25(33)27-23-21(29)9-10-28(4)24(23)32/h5-12,20,29H,13H2,1-4H3,(H,30,31)(H2,26,27,33)/t20-/m0/s1.

What are the key properties of (3S)-3-[2,5-dimethyl-3-(2-methylphenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?

(3S)-3-[2,5-dimethyl-3-(2-methylphenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid has a molecular weight of 449.51 g/mol, XLogP of 4.02, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[2,5-dimethyl-3-(2-methylphenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 175562769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).