(2S)-2-[[2-(5-cyano-3-pyridinyl)acetyl]amino]-3-[3-hydroxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]propanoic acid

C31H27N3O5 — CID 164575762

About (2S)-2-[[2-(5-cyano-3-pyridinyl)acetyl]amino]-3-[3-hydroxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]propanoic acid

(2S)-2-[[2-(5-cyano-3-pyridinyl)acetyl]amino]-3-[3-hydroxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]propanoic acid (PubChem CID 164575762) has the molecular formula C31H27N3O5 and a molecular weight of 521.57 g/mol. Its IUPAC name is (2S)-2-[[2-(5-cyano-3-pyridinyl)acetyl]amino]-3-[3-hydroxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-(5-cyano-3-pyridinyl)acetyl]amino]-3-[3-hydroxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]propanoic acid
• PubChem CID: 164575762
• Molecular Formula: C31H27N3O5
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.20
• IUPAC Name: (2S)-2-[[2-(5-cyano-3-pyridinyl)acetyl]amino]-3-[3-hydroxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]propanoic acid
• SMILES: Cc1c(COc2ccc(C[C@H](NC(=O)Cc3cncc(C#N)c3)C(=O)O)cc2O)cccc1-c1ccccc1
• InChI: InChI=1S/C31H27N3O5/c1-20-25(8-5-9-26(20)24-6-3-2-4-7-24)19-39-29-11-10-21(14-28(29)35)13-27(31(37)38)34-30(36)15-22-12-23(16-32)18-33-17-22/h2-12,14,17-18,27,35H,13,15,19H2,1H3,(H,34,36)(H,37,38)/t27-/m0/s1
• InChIKey: BIVVMWQNHOKYQW-MHZLTWQESA-N
• XLogP: 4.57
• TPSA: 132.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(5-cyano-3-pyridinyl)acetyl]amino]-3-[3-hydroxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-[[2-(5-cyano-3-pyridinyl)acetyl]amino]-3-[3-hydroxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]propanoic acid (CID 164575762) is (2S)-2-[[2-(5-cyano-3-pyridinyl)acetyl]amino]-3-[3-hydroxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[[2-(5-cyano-3-pyridinyl)acetyl]amino]-3-[3-hydroxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[[2-(5-cyano-3-pyridinyl)acetyl]amino]-3-[3-hydroxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]propanoic acid is Cc1c(COc2ccc(C[C@H](NC(=O)Cc3cncc(C#N)c3)C(=O)O)cc2O)cccc1-c1ccccc1.

What is the InChIKey of (2S)-2-[[2-(5-cyano-3-pyridinyl)acetyl]amino]-3-[3-hydroxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]propanoic acid?

The InChIKey is BIVVMWQNHOKYQW-MHZLTWQESA-N. The full InChI is InChI=1S/C31H27N3O5/c1-20-25(8-5-9-26(20)24-6-3-2-4-7-24)19-39-29-11-10-21(14-28(29)35)13-27(31(37)38)34-30(36)15-22-12-23(16-32)18-33-17-22/h2-12,14,17-18,27,35H,13,15,19H2,1H3,(H,34,36)(H,37,38)/t27-/m0/s1.

What are the key properties of (2S)-2-[[2-(5-cyano-3-pyridinyl)acetyl]amino]-3-[3-hydroxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]propanoic acid?

(2S)-2-[[2-(5-cyano-3-pyridinyl)acetyl]amino]-3-[3-hydroxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]propanoic acid has a molecular weight of 521.57 g/mol, XLogP of 4.57, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(5-cyano-3-pyridinyl)acetyl]amino]-3-[3-hydroxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 164575762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).