ethyl (2S)-2-amino-3-[4-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2,6-dichlorophenyl)ethyl]phenyl]propanoate

C25H35Cl2NO3Si — CID 70143421

About ethyl (2S)-2-amino-3-[4-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2,6-dichlorophenyl)ethyl]phenyl]propanoate

ethyl (2S)-2-amino-3-[4-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2,6-dichlorophenyl)ethyl]phenyl]propanoate (PubChem CID 70143421) has the molecular formula C25H35Cl2NO3Si and a molecular weight of 496.55 g/mol. Its IUPAC name is ethyl (2S)-2-amino-3-[4-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2,6-dichlorophenyl)ethyl]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-amino-3-[4-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2,6-dichlorophenyl)ethyl]phenyl]propanoate
• PubChem CID: 70143421
• Molecular Formula: C25H35Cl2NO3Si
• Molecular Weight: 496.55 g/mol
• Exact Mass: 495.18
• IUPAC Name: ethyl (2S)-2-amino-3-[4-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2,6-dichlorophenyl)ethyl]phenyl]propanoate
• SMILES: CCOC(=O)[C@@H](N)Cc1ccc(CC(O[Si](C)(C)C(C)(C)C)c2c(Cl)cccc2Cl)cc1
• InChI: InChI=1S/C25H35Cl2NO3Si/c1-7-30-24(29)21(28)15-17-11-13-18(14-12-17)16-22(31-32(5,6)25(2,3)4)23-19(26)9-8-10-20(23)27/h8-14,21-22H,7,15-16,28H2,1-6H3/t21-,22?/m0/s1
• InChIKey: QYKQSRDSAIVEFG-HMTLIYDFSA-N
• XLogP: 6.73
• TPSA: 61.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.55
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
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 ethyl (2S)-2-amino-3-[4-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2,6-dichlorophenyl)ethyl]phenyl]propanoate?

The IUPAC name of ethyl (2S)-2-amino-3-[4-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2,6-dichlorophenyl)ethyl]phenyl]propanoate (CID 70143421) is ethyl (2S)-2-amino-3-[4-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2,6-dichlorophenyl)ethyl]phenyl]propanoate.

What is the SMILES notation for ethyl (2S)-2-amino-3-[4-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2,6-dichlorophenyl)ethyl]phenyl]propanoate?

The canonical SMILES for ethyl (2S)-2-amino-3-[4-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2,6-dichlorophenyl)ethyl]phenyl]propanoate is CCOC(=O)[C@@H](N)Cc1ccc(CC(O[Si](C)(C)C(C)(C)C)c2c(Cl)cccc2Cl)cc1.

What is the InChIKey of ethyl (2S)-2-amino-3-[4-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2,6-dichlorophenyl)ethyl]phenyl]propanoate?

The InChIKey is QYKQSRDSAIVEFG-HMTLIYDFSA-N. The full InChI is InChI=1S/C25H35Cl2NO3Si/c1-7-30-24(29)21(28)15-17-11-13-18(14-12-17)16-22(31-32(5,6)25(2,3)4)23-19(26)9-8-10-20(23)27/h8-14,21-22H,7,15-16,28H2,1-6H3/t21-,22?/m0/s1.

What are the key properties of ethyl (2S)-2-amino-3-[4-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2,6-dichlorophenyl)ethyl]phenyl]propanoate?

ethyl (2S)-2-amino-3-[4-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2,6-dichlorophenyl)ethyl]phenyl]propanoate has a molecular weight of 496.55 g/mol, XLogP of 6.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-amino-3-[4-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2,6-dichlorophenyl)ethyl]phenyl]propanoate is sourced from PubChem (CID 70143421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).