3-[[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid

C25H31F2N3O5Si — CID 140773953

About 3-[[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid

3-[[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid (PubChem CID 140773953) has the molecular formula C25H31F2N3O5Si and a molecular weight of 519.62 g/mol. Its IUPAC name is 3-[[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid
• PubChem CID: 140773953
• Molecular Formula: C25H31F2N3O5Si
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.20
• IUPAC Name: 3-[[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid
• SMILES: CCOc1ccc2c(c1)CCN(C(=O)NCCC(=O)O)[C@H]2C(=O)Nc1cc(F)c([Si](C)(C)C)c(F)c1
• InChI: InChI=1S/C25H31F2N3O5Si/c1-5-35-17-6-7-18-15(12-17)9-11-30(25(34)28-10-8-21(31)32)22(18)24(33)29-16-13-19(26)23(20(27)14-16)36(2,3)4/h6-7,12-14,22H,5,8-11H2,1-4H3,(H,28,34)(H,29,33)(H,31,32)/t22-/m1/s1
• InChIKey: JIAPXDKCDZCLPJ-JOCHJYFZSA-N
• XLogP: 3.63
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid (CID 140773953) is 3-[[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid is CCOc1ccc2c(c1)CCN(C(=O)NCCC(=O)O)[C@H]2C(=O)Nc1cc(F)c([Si](C)(C)C)c(F)c1.

What is the InChIKey of 3-[[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid?

The InChIKey is JIAPXDKCDZCLPJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H31F2N3O5Si/c1-5-35-17-6-7-18-15(12-17)9-11-30(25(34)28-10-8-21(31)32)22(18)24(33)29-16-13-19(26)23(20(27)14-16)36(2,3)4/h6-7,12-14,22H,5,8-11H2,1-4H3,(H,28,34)(H,29,33)(H,31,32)/t22-/m1/s1.

What are the key properties of 3-[[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid?

3-[[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid has a molecular weight of 519.62 g/mol, XLogP of 3.63, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 140773953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).