tert-butyl (2S,3S)-3-benzyl-4-oxo-2-(2-oxoethyl)butanoate

C17H22O4 — CID 122373667

IUPACtert-butyl (2S,3S)-3-benzyl-4-oxo-2-(2-oxoethyl)butanoate
SMILESCC(C)(C)OC(=O)[C@@H](CC=O)[C@@H](C=O)Cc1ccccc1
InChIInChI=1S/C17H22O4/c1-17(2,3)21-16(20)15(9-10-18)14(12-19)11-13-7-5-4-6-8-13/h4-8,10,12,14-15H,9,11H2,1-3H3/t14-,15+/m1/s1
InChIKeyYTSQVKFUBJGPOR-CABCVRRESA-N
MW290.36 g/mol
LogP2.59
Rot. Bonds7

About tert-butyl (2S,3S)-3-benzyl-4-oxo-2-(2-oxoethyl)butanoate

tert-butyl (2S,3S)-3-benzyl-4-oxo-2-(2-oxoethyl)butanoate (PubChem CID 122373667) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-benzyl-4-oxo-2-(2-oxoethyl)butanoate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-benzyl-4-oxo-2-(2-oxoethyl)butanoate
PubChem CID122373667
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Nametert-butyl (2S,3S)-3-benzyl-4-oxo-2-(2-oxoethyl)butanoate
SMILESCC(C)(C)OC(=O)[C@@H](CC=O)[C@@H](C=O)Cc1ccccc1
InChIInChI=1S/C17H22O4/c1-17(2,3)21-16(20)15(9-10-18)14(12-19)11-13-7-5-4-6-8-13/h4-8,10,12,14-15H,9,11H2,1-3H3/t14-,15+/m1/s1
InChIKeyYTSQVKFUBJGPOR-CABCVRRESA-N
XLogP2.59
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl 2-(2-benzyl-3-oxopropyl)propanedioate
CID 56929485
tert-butyl (2R,3R)-2-benzyl-3-hydroxybutanoate
CID 100968642
tert-butyl N-[(2S)-4-oxo-1-phenylbutan-2-yl]carbamate
CID 10015626
tert-butyl N-(4-oxo-1-phenylbutan-2-yl)carbamate
CID 14804348
4-O-benzyl 1-O-tert-butyl (2S)-3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-2-(2-oxoethyl)butanedioate;ethane
CID 91150716
(2S)-2-benzyl-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
CID 118499272
acetic acid;tert-butyl (2S,3S)-3-amino-2-hydroxy-4-phenylbutanoate
CID 162225778
tert-butyl 4-amino-2-benzyl-4-chloro-3-hydroxybutanoate
CID 21222318
tert-butyl (2R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 68838007
tert-butyl 2-methyl-3-phenylpropanoate;propane
CID 145135005
tert-butyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 7021090
N-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]-1-phenylmethanimine oxide
CID 46868396

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-benzyl-4-oxo-2-(2-oxoethyl)butanoate?
The IUPAC name of tert-butyl (2S,3S)-3-benzyl-4-oxo-2-(2-oxoethyl)butanoate (CID 122373667) is tert-butyl (2S,3S)-3-benzyl-4-oxo-2-(2-oxoethyl)butanoate.
What is the SMILES notation for tert-butyl (2S,3S)-3-benzyl-4-oxo-2-(2-oxoethyl)butanoate?
The canonical SMILES for tert-butyl (2S,3S)-3-benzyl-4-oxo-2-(2-oxoethyl)butanoate is CC(C)(C)OC(=O)[C@@H](CC=O)[C@@H](C=O)Cc1ccccc1.
What is the InChIKey of tert-butyl (2S,3S)-3-benzyl-4-oxo-2-(2-oxoethyl)butanoate?
The InChIKey is YTSQVKFUBJGPOR-CABCVRRESA-N. The full InChI is InChI=1S/C17H22O4/c1-17(2,3)21-16(20)15(9-10-18)14(12-19)11-13-7-5-4-6-8-13/h4-8,10,12,14-15H,9,11H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of tert-butyl (2S,3S)-3-benzyl-4-oxo-2-(2-oxoethyl)butanoate?
tert-butyl (2S,3S)-3-benzyl-4-oxo-2-(2-oxoethyl)butanoate has a molecular weight of 290.36 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-benzyl-4-oxo-2-(2-oxoethyl)butanoate is sourced from PubChem (CID 122373667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).