2-(2-methyloxiran-2-yl)ethyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(phenylmethoxycarbonylamino)butanoate

C33H41NO6Si — CID 134871890

IUPAC2-(2-methyloxiran-2-yl)ethyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCCC1(C)CO1
InChIInChI=1S/C33H41NO6Si/c1-25(40-41(32(2,3)4,27-17-11-7-12-18-27)28-19-13-8-14-20-28)29(30(35)37-22-21-33(5)24-39-33)34-31(36)38-23-26-15-9-6-10-16-26/h6-20,25,29H,21-24H2,1-5H3,(H,34,36)/t25?,29-,33?/m0/s1
InChIKeyJOAAHFLTEAGFLY-PAQIEUDPSA-N
MW575.78 g/mol
LogP4.97
Rot. Bonds12

About 2-(2-methyloxiran-2-yl)ethyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(phenylmethoxycarbonylamino)butanoate

2-(2-methyloxiran-2-yl)ethyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 134871890) has the molecular formula C33H41NO6Si and a molecular weight of 575.78 g/mol. Its IUPAC name is 2-(2-methyloxiran-2-yl)ethyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name2-(2-methyloxiran-2-yl)ethyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID134871890
Molecular FormulaC33H41NO6Si
Molecular Weight575.78 g/mol
Exact Mass575.27
IUPAC Name2-(2-methyloxiran-2-yl)ethyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCCC1(C)CO1
InChIInChI=1S/C33H41NO6Si/c1-25(40-41(32(2,3)4,27-17-11-7-12-18-27)28-19-13-8-14-20-28)29(30(35)37-22-21-33(5)24-39-33)34-31(36)38-23-26-15-9-6-10-16-26/h6-20,25,29H,21-24H2,1-5H3,(H,34,36)/t25?,29-,33?/m0/s1
InChIKeyJOAAHFLTEAGFLY-PAQIEUDPSA-N
XLogP4.97
TPSA86.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.78
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2-methyloxiran-2-yl)ethyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(phenylmethoxycarbonylamino)butanoate with MolForge

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Related Compounds

L-Threonine, N-[(1,1-dimethylethoxy)carbonyl]-O-(phenylmethyl)-
CID 1549483
Dibenzyl 2-(phenylmethoxycarbonylamino)butanedioate
CID 273367
N-Cbz-L-threonine Benzyl Ester
CID 5033207
Z-L-Thr(OBzl)-OH
CID 14236267
N-[(Phenylmethoxy)carbonyl]-L-threonine phenylmethyl ester
CID 7018808
(2R,3S)-3-(benzyloxy)-2-{[(tert-butoxy)carbonyl]amino}butanoic acid
CID 6992573
ethyl (E,2S)-3-hydroxy-5-phenyl-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 44427021
(2S,3R)-2-(((Benzyloxy)carbonyl)amino)-3-(tert-butoxy)butanoic acid
CID 7018812
3-(Benzyloxy)-2-{[(tert-butoxy)carbonyl]amino}butanoic acid
CID 333680
N-((benzyloxy)carbonyl)-O-(tert-butyldimethylsilyl)-L-threonine
CID 10915562
Tert-butyl (2S,3R)-2-{[(benzyloxy)carbonyl]amino}-3-hydroxybutanoate
CID 11098913
Benzyl-2-(tert-butoxycarbonylamino)-3-hydroxybutanoate
CID 13967208

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyloxiran-2-yl)ethyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of 2-(2-methyloxiran-2-yl)ethyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(phenylmethoxycarbonylamino)butanoate (CID 134871890) is 2-(2-methyloxiran-2-yl)ethyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for 2-(2-methyloxiran-2-yl)ethyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for 2-(2-methyloxiran-2-yl)ethyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(phenylmethoxycarbonylamino)butanoate is CC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCCC1(C)CO1.
What is the InChIKey of 2-(2-methyloxiran-2-yl)ethyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is JOAAHFLTEAGFLY-PAQIEUDPSA-N. The full InChI is InChI=1S/C33H41NO6Si/c1-25(40-41(32(2,3)4,27-17-11-7-12-18-27)28-19-13-8-14-20-28)29(30(35)37-22-21-33(5)24-39-33)34-31(36)38-23-26-15-9-6-10-16-26/h6-20,25,29H,21-24H2,1-5H3,(H,34,36)/t25?,29-,33?/m0/s1.
What are the key properties of 2-(2-methyloxiran-2-yl)ethyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(phenylmethoxycarbonylamino)butanoate?
2-(2-methyloxiran-2-yl)ethyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 575.78 g/mol, XLogP of 4.97, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyloxiran-2-yl)ethyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 134871890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).