tert-butyl N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-1-phenylbutan-2-yl]carbamate

C21H35NO4Si — CID 11794911

IUPACtert-butyl N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H35NO4Si/c1-20(2,3)25-19(24)22-17(14-16-12-10-9-11-13-16)18(15-23)26-27(7,8)21(4,5)6/h9-13,15,17-18H,14H2,1-8H3,(H,22,24)/t17-,18+/m0/s1
InChIKeyUXLPIBKQWQYCAO-ZWKOTPCHSA-N
MW393.60 g/mol
LogP4.71
Rot. Bonds7

About tert-butyl N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-1-phenylbutan-2-yl]carbamate (PubChem CID 11794911) has the molecular formula C21H35NO4Si and a molecular weight of 393.60 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-1-phenylbutan-2-yl]carbamate
PubChem CID11794911
Molecular FormulaC21H35NO4Si
Molecular Weight393.60 g/mol
Exact Mass393.23
IUPAC Nametert-butyl N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H35NO4Si/c1-20(2,3)25-19(24)22-17(14-16-12-10-9-11-13-16)18(15-23)26-27(7,8)21(4,5)6/h9-13,15,17-18H,14H2,1-8H3,(H,22,24)/t17-,18+/m0/s1
InChIKeyUXLPIBKQWQYCAO-ZWKOTPCHSA-N
XLogP4.71
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.60
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-1-phenylbutan-2-yl]carbamate (CID 11794911) is tert-butyl N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-1-phenylbutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](C=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-1-phenylbutan-2-yl]carbamate?
The InChIKey is UXLPIBKQWQYCAO-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H35NO4Si/c1-20(2,3)25-19(24)22-17(14-16-12-10-9-11-13-16)18(15-23)26-27(7,8)21(4,5)6/h9-13,15,17-18H,14H2,1-8H3,(H,22,24)/t17-,18+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-1-phenylbutan-2-yl]carbamate has a molecular weight of 393.60 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 11794911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).