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

C25H35Cl2NO3Si — CID 70143421

IUPACethyl (2S)-2-amino-3-[4-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2,6-dichlorophenyl)ethyl]phenyl]propanoate
SMILESCCOC(=O)[C@@H](N)Cc1ccc(CC(O[Si](C)(C)C(C)(C)C)c2c(Cl)cccc2Cl)cc1
InChIInChI=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
InChIKeyQYKQSRDSAIVEFG-HMTLIYDFSA-N
MW496.55 g/mol
LogP6.73
Rot. Bonds9

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 Nameethyl (2S)-2-amino-3-[4-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2,6-dichlorophenyl)ethyl]phenyl]propanoate
PubChem CID70143421
Molecular FormulaC25H35Cl2NO3Si
Molecular Weight496.55 g/mol
Exact Mass495.18
IUPAC Nameethyl (2S)-2-amino-3-[4-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2,6-dichlorophenyl)ethyl]phenyl]propanoate
SMILESCCOC(=O)[C@@H](N)Cc1ccc(CC(O[Si](C)(C)C(C)(C)C)c2c(Cl)cccc2Cl)cc1
InChIInChI=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
InChIKeyQYKQSRDSAIVEFG-HMTLIYDFSA-N
XLogP6.73
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.55
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).