methyl (2S,5S)-4-oxo-5-phenyl-2-propan-2-ylhexanoate

C16H22O3 — CID 58340187

IUPACmethyl (2S,5S)-4-oxo-5-phenyl-2-propan-2-ylhexanoate
SMILESCOC(=O)[C@@H](CC(=O)[C@@H](C)c1ccccc1)C(C)C
InChIInChI=1S/C16H22O3/c1-11(2)14(16(18)19-4)10-15(17)12(3)13-8-6-5-7-9-13/h5-9,11-12,14H,10H2,1-4H3/t12-,14-/m0/s1
InChIKeyPUMQLVBJYHOMJB-JSGCOSHPSA-N
MW262.35 g/mol
LogP3.19
Rot. Bonds6

About methyl (2S,5S)-4-oxo-5-phenyl-2-propan-2-ylhexanoate

methyl (2S,5S)-4-oxo-5-phenyl-2-propan-2-ylhexanoate (PubChem CID 58340187) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is methyl (2S,5S)-4-oxo-5-phenyl-2-propan-2-ylhexanoate.

Molecular Properties

Compound Namemethyl (2S,5S)-4-oxo-5-phenyl-2-propan-2-ylhexanoate
PubChem CID58340187
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Namemethyl (2S,5S)-4-oxo-5-phenyl-2-propan-2-ylhexanoate
SMILESCOC(=O)[C@@H](CC(=O)[C@@H](C)c1ccccc1)C(C)C
InChIInChI=1S/C16H22O3/c1-11(2)14(16(18)19-4)10-15(17)12(3)13-8-6-5-7-9-13/h5-9,11-12,14H,10H2,1-4H3/t12-,14-/m0/s1
InChIKeyPUMQLVBJYHOMJB-JSGCOSHPSA-N
XLogP3.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 59852467
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CID 57041145
methyl 2-phenylpropanoate;sulfuryl dichloride
CID 174591515
methyl (2S,5R)-5-amino-6-methyl-4-oxo-2-phenylheptanoate;hydrochloride
CID 158768943
(2R)-N-methoxy-2-phenylpropanamide
CID 131067254
methyl (2S)-3-methyl-2-(1-phenylethylamino)butanoate
CID 43386362
methyl 3-methylsulfonyl-2-phenylpropanoate
CID 64560571
methyl (2S)-3-methyl-2-[[(1S)-2-methyl-1-phenylpropyl]amino]butanoate
CID 93043992
ethyl (2S)-2-phenylpropanoate
CID 7204861
methyl 2-deuterio-2-phenylpropanoate
CID 11984149
methyl 2-methyl-3,3-diphenylpropanoate
CID 14089584

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5S)-4-oxo-5-phenyl-2-propan-2-ylhexanoate?
The IUPAC name of methyl (2S,5S)-4-oxo-5-phenyl-2-propan-2-ylhexanoate (CID 58340187) is methyl (2S,5S)-4-oxo-5-phenyl-2-propan-2-ylhexanoate.
What is the SMILES notation for methyl (2S,5S)-4-oxo-5-phenyl-2-propan-2-ylhexanoate?
The canonical SMILES for methyl (2S,5S)-4-oxo-5-phenyl-2-propan-2-ylhexanoate is COC(=O)[C@@H](CC(=O)[C@@H](C)c1ccccc1)C(C)C.
What is the InChIKey of methyl (2S,5S)-4-oxo-5-phenyl-2-propan-2-ylhexanoate?
The InChIKey is PUMQLVBJYHOMJB-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H22O3/c1-11(2)14(16(18)19-4)10-15(17)12(3)13-8-6-5-7-9-13/h5-9,11-12,14H,10H2,1-4H3/t12-,14-/m0/s1.
What are the key properties of methyl (2S,5S)-4-oxo-5-phenyl-2-propan-2-ylhexanoate?
methyl (2S,5S)-4-oxo-5-phenyl-2-propan-2-ylhexanoate has a molecular weight of 262.35 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5S)-4-oxo-5-phenyl-2-propan-2-ylhexanoate is sourced from PubChem (CID 58340187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).