benzyl (2R)-2-benzyl-5-tert-butylsulfinyl-4-oxopentanoate

C23H28O4S — CID 15018116

IUPACbenzyl (2R)-2-benzyl-5-tert-butylsulfinyl-4-oxopentanoate
SMILESCC(C)(C)S(=O)CC(=O)C[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H28O4S/c1-23(2,3)28(26)17-21(24)15-20(14-18-10-6-4-7-11-18)22(25)27-16-19-12-8-5-9-13-19/h4-13,20H,14-17H2,1-3H3/t20-,28?/m1/s1
InChIKeyXPNGLYLJSIBNAT-HFLPEKOISA-N
MW400.54 g/mol
LogP4.10
Rot. Bonds9

About benzyl (2R)-2-benzyl-5-tert-butylsulfinyl-4-oxopentanoate

benzyl (2R)-2-benzyl-5-tert-butylsulfinyl-4-oxopentanoate (PubChem CID 15018116) has the molecular formula C23H28O4S and a molecular weight of 400.54 g/mol. Its IUPAC name is benzyl (2R)-2-benzyl-5-tert-butylsulfinyl-4-oxopentanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-benzyl-5-tert-butylsulfinyl-4-oxopentanoate
PubChem CID15018116
Molecular FormulaC23H28O4S
Molecular Weight400.54 g/mol
Exact Mass400.17
IUPAC Namebenzyl (2R)-2-benzyl-5-tert-butylsulfinyl-4-oxopentanoate
SMILESCC(C)(C)S(=O)CC(=O)C[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H28O4S/c1-23(2,3)28(26)17-21(24)15-20(14-18-10-6-4-7-11-18)22(25)27-16-19-12-8-5-9-13-19/h4-13,20H,14-17H2,1-3H3/t20-,28?/m1/s1
InChIKeyXPNGLYLJSIBNAT-HFLPEKOISA-N
XLogP4.10
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2R)-2-benzyl-5-tert-butylsulfanyl-4-oxopentanoate
CID 15018115
benzyl 2-benzyl-5-phenylmethoxyhexanoate
CID 176961761
benzyl 2-tert-butyl-3,3-dimethylbutanoate
CID 130279218
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
[2-(2-benzyl-3-oxo-3-phenylmethoxypropyl)sulfonyl-2-methylpropyl] cyclopropanecarboxylate
CID 67807673
6-O-benzyl 1-O-tert-butyl (2S,5R)-5-[(4-methoxyphenyl)methyl]-2-methyl-3-oxohexanedioate
CID 160642057
(3R)-3-benzyl-4-ethoxy-4-oxobutanoic acid
CID 15021598
benzyl 2-butylhexanoate
CID 175287311
diethyl (2S)-2-benzylbutanedioate
CID 24748926
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
benzyl (2R)-2-benzyl-4-[2,3-dihydroxypropyl(methyl)amino]-4-oxobutanoate
CID 54369785
3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid
CID 22111780

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-benzyl-5-tert-butylsulfinyl-4-oxopentanoate?
The IUPAC name of benzyl (2R)-2-benzyl-5-tert-butylsulfinyl-4-oxopentanoate (CID 15018116) is benzyl (2R)-2-benzyl-5-tert-butylsulfinyl-4-oxopentanoate.
What is the SMILES notation for benzyl (2R)-2-benzyl-5-tert-butylsulfinyl-4-oxopentanoate?
The canonical SMILES for benzyl (2R)-2-benzyl-5-tert-butylsulfinyl-4-oxopentanoate is CC(C)(C)S(=O)CC(=O)C[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-benzyl-5-tert-butylsulfinyl-4-oxopentanoate?
The InChIKey is XPNGLYLJSIBNAT-HFLPEKOISA-N. The full InChI is InChI=1S/C23H28O4S/c1-23(2,3)28(26)17-21(24)15-20(14-18-10-6-4-7-11-18)22(25)27-16-19-12-8-5-9-13-19/h4-13,20H,14-17H2,1-3H3/t20-,28?/m1/s1.
What are the key properties of benzyl (2R)-2-benzyl-5-tert-butylsulfinyl-4-oxopentanoate?
benzyl (2R)-2-benzyl-5-tert-butylsulfinyl-4-oxopentanoate has a molecular weight of 400.54 g/mol, XLogP of 4.10, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-benzyl-5-tert-butylsulfinyl-4-oxopentanoate is sourced from PubChem (CID 15018116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).