2-trimethylsilylethyl (3S)-3-amino-4-(4-iodophenyl)butanoate

C15H24INO2Si — CID 54128226

IUPAC2-trimethylsilylethyl (3S)-3-amino-4-(4-iodophenyl)butanoate
SMILESC[Si](C)(C)CCOC(=O)C[C@@H](N)Cc1ccc(I)cc1
InChIInChI=1S/C15H24INO2Si/c1-20(2,3)9-8-19-15(18)11-14(17)10-12-4-6-13(16)7-5-12/h4-7,14H,8-11,17H2,1-3H3/t14-/m0/s1
InChIKeyNSMCMPNUYBXRHN-AWEZNQCLSA-N
MW405.35 g/mol
LogP3.43
Rot. Bonds7

About 2-trimethylsilylethyl (3S)-3-amino-4-(4-iodophenyl)butanoate

2-trimethylsilylethyl (3S)-3-amino-4-(4-iodophenyl)butanoate (PubChem CID 54128226) has the molecular formula C15H24INO2Si and a molecular weight of 405.35 g/mol. Its IUPAC name is 2-trimethylsilylethyl (3S)-3-amino-4-(4-iodophenyl)butanoate.

Molecular Properties

Compound Name2-trimethylsilylethyl (3S)-3-amino-4-(4-iodophenyl)butanoate
PubChem CID54128226
Molecular FormulaC15H24INO2Si
Molecular Weight405.35 g/mol
Exact Mass405.06
IUPAC Name2-trimethylsilylethyl (3S)-3-amino-4-(4-iodophenyl)butanoate
SMILESC[Si](C)(C)CCOC(=O)C[C@@H](N)Cc1ccc(I)cc1
InChIInChI=1S/C15H24INO2Si/c1-20(2,3)9-8-19-15(18)11-14(17)10-12-4-6-13(16)7-5-12/h4-7,14H,8-11,17H2,1-3H3/t14-/m0/s1
InChIKeyNSMCMPNUYBXRHN-AWEZNQCLSA-N
XLogP3.43
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.35
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-trimethylsilylethyl 4-iodobenzoate
CID 11290981
2-trimethylsilylethyl (2S)-3-(4-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10098345
methyl 3-amino-4-[4-(2-methylpropyl)phenyl]butanoate
CID 82351578
butyl 3-amino-4-phenylbutanoate
CID 147090513
ethyl (3R)-3-amino-4-(4-bromophenyl)butanoate
CID 59607859
ethyl 3-amino-4-(4-fluorophenyl)butanoate
CID 82351777
1-(4-iodophenyl)pentan-2-amine
CID 65478921
1-(4-iodophenyl)-3-pyridin-4-ylpropan-2-amine
CID 65476489
butyl (3S)-3-amino-4-(3,4-dihydroxyphenyl)butanoate
CID 176729148
methyl (3S)-3-amino-4-(3,4-dichlorophenyl)butanoate
CID 68773139
methyl (3S)-3-amino-4-(4-but-2-ynoxyphenyl)butanoate
CID 140702267
[2-amino-3-(4-bromophenyl)propyl] propanoate
CID 151801688

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (3S)-3-amino-4-(4-iodophenyl)butanoate?
The IUPAC name of 2-trimethylsilylethyl (3S)-3-amino-4-(4-iodophenyl)butanoate (CID 54128226) is 2-trimethylsilylethyl (3S)-3-amino-4-(4-iodophenyl)butanoate.
What is the SMILES notation for 2-trimethylsilylethyl (3S)-3-amino-4-(4-iodophenyl)butanoate?
The canonical SMILES for 2-trimethylsilylethyl (3S)-3-amino-4-(4-iodophenyl)butanoate is C[Si](C)(C)CCOC(=O)C[C@@H](N)Cc1ccc(I)cc1.
What is the InChIKey of 2-trimethylsilylethyl (3S)-3-amino-4-(4-iodophenyl)butanoate?
The InChIKey is NSMCMPNUYBXRHN-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H24INO2Si/c1-20(2,3)9-8-19-15(18)11-14(17)10-12-4-6-13(16)7-5-12/h4-7,14H,8-11,17H2,1-3H3/t14-/m0/s1.
What are the key properties of 2-trimethylsilylethyl (3S)-3-amino-4-(4-iodophenyl)butanoate?
2-trimethylsilylethyl (3S)-3-amino-4-(4-iodophenyl)butanoate has a molecular weight of 405.35 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl (3S)-3-amino-4-(4-iodophenyl)butanoate is sourced from PubChem (CID 54128226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).