2-trimethylsilylethyl (2S)-3-(4-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate

C22H28INO4Si — CID 10098345

IUPAC2-trimethylsilylethyl (2S)-3-(4-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESC[Si](C)(C)CCOC(=O)[C@H](Cc1ccc(I)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H28INO4Si/c1-29(2,3)14-13-27-21(25)20(15-17-9-11-19(23)12-10-17)24-22(26)28-16-18-7-5-4-6-8-18/h4-12,20H,13-16H2,1-3H3,(H,24,26)/t20-/m0/s1
InChIKeyYHBUEQXFRMSFLE-FQEVSTJZSA-N
MW525.46 g/mol
LogP5.01
Rot. Bonds9

About 2-trimethylsilylethyl (2S)-3-(4-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate

2-trimethylsilylethyl (2S)-3-(4-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 10098345) has the molecular formula C22H28INO4Si and a molecular weight of 525.46 g/mol. Its IUPAC name is 2-trimethylsilylethyl (2S)-3-(4-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name2-trimethylsilylethyl (2S)-3-(4-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID10098345
Molecular FormulaC22H28INO4Si
Molecular Weight525.46 g/mol
Exact Mass525.08
IUPAC Name2-trimethylsilylethyl (2S)-3-(4-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESC[Si](C)(C)CCOC(=O)[C@H](Cc1ccc(I)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H28INO4Si/c1-29(2,3)14-13-27-21(25)20(15-17-9-11-19(23)12-10-17)24-22(26)28-16-18-7-5-4-6-8-18/h4-12,20H,13-16H2,1-3H3,(H,24,26)/t20-/m0/s1
InChIKeyYHBUEQXFRMSFLE-FQEVSTJZSA-N
XLogP5.01
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.46
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 14420293
(4-chlorophenyl)methyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 3916130
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314
hexyl (2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 56845477
benzyl N-[1-(4-iodoanilino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 3098841
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 67401665
methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 59585305
methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118308465

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (2S)-3-(4-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of 2-trimethylsilylethyl (2S)-3-(4-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate (CID 10098345) is 2-trimethylsilylethyl (2S)-3-(4-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for 2-trimethylsilylethyl (2S)-3-(4-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for 2-trimethylsilylethyl (2S)-3-(4-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate is C[Si](C)(C)CCOC(=O)[C@H](Cc1ccc(I)cc1)NC(=O)OCc1ccccc1.
What is the InChIKey of 2-trimethylsilylethyl (2S)-3-(4-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is YHBUEQXFRMSFLE-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28INO4Si/c1-29(2,3)14-13-27-21(25)20(15-17-9-11-19(23)12-10-17)24-22(26)28-16-18-7-5-4-6-8-18/h4-12,20H,13-16H2,1-3H3,(H,24,26)/t20-/m0/s1.
What are the key properties of 2-trimethylsilylethyl (2S)-3-(4-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate?
2-trimethylsilylethyl (2S)-3-(4-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 525.46 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl (2S)-3-(4-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 10098345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).