tert-butyl (2S,3R)-3-amino-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-2-phenylbutanoate

C20H33NO4Si — CID 154460917

IUPACtert-butyl (2S,3R)-3-amino-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-2-phenylbutanoate
SMILESCC(C)(C)OC(=O)[C@@H](c1ccccc1)[C@](N)(C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H33NO4Si/c1-18(2,3)24-17(23)16(15-12-10-9-11-13-15)20(21,14-22)25-26(7,8)19(4,5)6/h9-14,16H,21H2,1-8H3/t16-,20+/m1/s1
InChIKeyBLZVCMUPVJTLLY-UZLBHIALSA-N
MW379.57 g/mol
LogP3.99
Rot. Bonds6

About tert-butyl (2S,3R)-3-amino-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-2-phenylbutanoate

tert-butyl (2S,3R)-3-amino-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-2-phenylbutanoate (PubChem CID 154460917) has the molecular formula C20H33NO4Si and a molecular weight of 379.57 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-amino-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-2-phenylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-amino-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-2-phenylbutanoate
PubChem CID154460917
Molecular FormulaC20H33NO4Si
Molecular Weight379.57 g/mol
Exact Mass379.22
IUPAC Nametert-butyl (2S,3R)-3-amino-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-2-phenylbutanoate
SMILESCC(C)(C)OC(=O)[C@@H](c1ccccc1)[C@](N)(C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H33NO4Si/c1-18(2,3)24-17(23)16(15-12-10-9-11-13-15)20(21,14-22)25-26(7,8)19(4,5)6/h9-14,16H,21H2,1-8H3/t16-,20+/m1/s1
InChIKeyBLZVCMUPVJTLLY-UZLBHIALSA-N
XLogP3.99
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.57
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,3S)-2-benzamido-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoate
CID 11590604
tert-butyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 101391393
(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid
CID 122198711
ethyl (2S)-3,3-dimethyl-2-phenylbutanoate
CID 66805498
2-[tert-butyl(dimethyl)silyl]oxy-2,2-diphenylacetaldehyde
CID 10806072
(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-2-prop-2-ynylpent-4-enoic acid
CID 101496168
tert-butyl 3-methyl-2-phenylpentanoate
CID 63896641
tert-butyl 3-chloro-3-oxo-2-phenylpropanoate
CID 20529658
tert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate
CID 571985
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylbutanoic acid
CID 174297435
4-O-tert-butyl 1-O-methyl 2-amino-3-phenylbutanedioate
CID 78069765
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-iodo-3-phenylpropanoate
CID 101058380

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-amino-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-2-phenylbutanoate?
The IUPAC name of tert-butyl (2S,3R)-3-amino-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-2-phenylbutanoate (CID 154460917) is tert-butyl (2S,3R)-3-amino-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-2-phenylbutanoate.
What is the SMILES notation for tert-butyl (2S,3R)-3-amino-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-2-phenylbutanoate?
The canonical SMILES for tert-butyl (2S,3R)-3-amino-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-2-phenylbutanoate is CC(C)(C)OC(=O)[C@@H](c1ccccc1)[C@](N)(C=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R)-3-amino-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-2-phenylbutanoate?
The InChIKey is BLZVCMUPVJTLLY-UZLBHIALSA-N. The full InChI is InChI=1S/C20H33NO4Si/c1-18(2,3)24-17(23)16(15-12-10-9-11-13-15)20(21,14-22)25-26(7,8)19(4,5)6/h9-14,16H,21H2,1-8H3/t16-,20+/m1/s1.
What are the key properties of tert-butyl (2S,3R)-3-amino-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-2-phenylbutanoate?
tert-butyl (2S,3R)-3-amino-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-2-phenylbutanoate has a molecular weight of 379.57 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-3-amino-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-2-phenylbutanoate is sourced from PubChem (CID 154460917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).