(3S)-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methoxyphenyl)-4-methylphenyl]propanoic acid

C25H27N3O6 — CID 135366862

About (3S)-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methoxyphenyl)-4-methylphenyl]propanoic acid

(3S)-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methoxyphenyl)-4-methylphenyl]propanoic acid (PubChem CID 135366862) has the molecular formula C25H27N3O6 and a molecular weight of 465.51 g/mol. Its IUPAC name is (3S)-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methoxyphenyl)-4-methylphenyl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methoxyphenyl)-4-methylphenyl]propanoic acid
• PubChem CID: 135366862
• Molecular Formula: C25H27N3O6
• Molecular Weight: 465.51 g/mol
• Exact Mass: 465.19
• IUPAC Name: (3S)-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methoxyphenyl)-4-methylphenyl]propanoic acid
• SMILES: COc1cccc(-c2cc([C@H](CC(=O)O)NC(=O)Nc3c(O)cc(C)n(C)c3=O)ccc2C)c1
• InChI: InChI=1S/C25H27N3O6/c1-14-8-9-17(12-19(14)16-6-5-7-18(11-16)34-4)20(13-22(30)31)26-25(33)27-23-21(29)10-15(2)28(3)24(23)32/h5-12,20,29H,13H2,1-4H3,(H,30,31)(H2,26,27,33)/t20-/m0/s1
• InChIKey: VYMLUDFPJAXKNP-FQEVSTJZSA-N
• XLogP: 3.72
• TPSA: 129.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.51
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methoxyphenyl)-4-methylphenyl]propanoic acid?

The IUPAC name of (3S)-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methoxyphenyl)-4-methylphenyl]propanoic acid (CID 135366862) is (3S)-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methoxyphenyl)-4-methylphenyl]propanoic acid.

What is the SMILES notation for (3S)-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methoxyphenyl)-4-methylphenyl]propanoic acid?

The canonical SMILES for (3S)-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methoxyphenyl)-4-methylphenyl]propanoic acid is COc1cccc(-c2cc([C@H](CC(=O)O)NC(=O)Nc3c(O)cc(C)n(C)c3=O)ccc2C)c1.

What is the InChIKey of (3S)-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methoxyphenyl)-4-methylphenyl]propanoic acid?

The InChIKey is VYMLUDFPJAXKNP-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H27N3O6/c1-14-8-9-17(12-19(14)16-6-5-7-18(11-16)34-4)20(13-22(30)31)26-25(33)27-23-21(29)10-15(2)28(3)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-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methoxyphenyl)-4-methylphenyl]propanoic acid?

(3S)-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methoxyphenyl)-4-methylphenyl]propanoic acid has a molecular weight of 465.51 g/mol, XLogP of 3.72, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methoxyphenyl)-4-methylphenyl]propanoic acid is sourced from PubChem (CID 135366862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).