(3S)-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-methoxy-2-methyl-3-(2-methylphenyl)phenyl]propanoic acid

C26H29N3O6 — CID 175002411

About (3S)-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-methoxy-2-methyl-3-(2-methylphenyl)phenyl]propanoic acid

(3S)-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-methoxy-2-methyl-3-(2-methylphenyl)phenyl]propanoic acid (PubChem CID 175002411) has the molecular formula C26H29N3O6 and a molecular weight of 479.53 g/mol. Its IUPAC name is (3S)-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-methoxy-2-methyl-3-(2-methylphenyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-methoxy-2-methyl-3-(2-methylphenyl)phenyl]propanoic acid
• PubChem CID: 175002411
• Molecular Formula: C26H29N3O6
• Molecular Weight: 479.53 g/mol
• Exact Mass: 479.21
• IUPAC Name: (3S)-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-methoxy-2-methyl-3-(2-methylphenyl)phenyl]propanoic acid
• SMILES: COc1cc(-c2ccccc2C)c(C)c([C@H](CC(=O)O)NC(=O)Nc2c(O)cc(C)n(C)c2=O)c1
• InChI: InChI=1S/C26H29N3O6/c1-14-8-6-7-9-18(14)19-11-17(35-5)12-20(16(19)3)21(13-23(31)32)27-26(34)28-24-22(30)10-15(2)29(4)25(24)33/h6-12,21,30H,13H2,1-5H3,(H,31,32)(H2,27,28,34)/t21-/m0/s1
• InChIKey: QFNRUAKIQDFKNH-NRFANRHFSA-N
• XLogP: 4.03
• TPSA: 129.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.53
LogP ≤ 5	4.03
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-[5-methoxy-2-methyl-3-(2-methylphenyl)phenyl]propanoic acid?

The IUPAC name of (3S)-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-methoxy-2-methyl-3-(2-methylphenyl)phenyl]propanoic acid (CID 175002411) is (3S)-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-methoxy-2-methyl-3-(2-methylphenyl)phenyl]propanoic acid.

What is the SMILES notation for (3S)-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-methoxy-2-methyl-3-(2-methylphenyl)phenyl]propanoic acid?

The canonical SMILES for (3S)-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-methoxy-2-methyl-3-(2-methylphenyl)phenyl]propanoic acid is COc1cc(-c2ccccc2C)c(C)c([C@H](CC(=O)O)NC(=O)Nc2c(O)cc(C)n(C)c2=O)c1.

What is the InChIKey of (3S)-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-methoxy-2-methyl-3-(2-methylphenyl)phenyl]propanoic acid?

The InChIKey is QFNRUAKIQDFKNH-NRFANRHFSA-N. The full InChI is InChI=1S/C26H29N3O6/c1-14-8-6-7-9-18(14)19-11-17(35-5)12-20(16(19)3)21(13-23(31)32)27-26(34)28-24-22(30)10-15(2)29(4)25(24)33/h6-12,21,30H,13H2,1-5H3,(H,31,32)(H2,27,28,34)/t21-/m0/s1.

What are the key properties of (3S)-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-methoxy-2-methyl-3-(2-methylphenyl)phenyl]propanoic acid?

(3S)-3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-methoxy-2-methyl-3-(2-methylphenyl)phenyl]propanoic acid has a molecular weight of 479.53 g/mol, XLogP of 4.03, 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-[5-methoxy-2-methyl-3-(2-methylphenyl)phenyl]propanoic acid is sourced from PubChem (CID 175002411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).