diethyl (3S)-2-benzyl-3-hydroxybutanedioate

C15H20O5 — CID 57289528

IUPACdiethyl (3S)-2-benzyl-3-hydroxybutanedioate
SMILESCCOC(=O)C(Cc1ccccc1)[C@H](O)C(=O)OCC
InChIInChI=1S/C15H20O5/c1-3-19-14(17)12(13(16)15(18)20-4-2)10-11-8-6-5-7-9-11/h5-9,12-13,16H,3-4,10H2,1-2H3/t12?,13-/m0/s1
InChIKeyDRIHZLVJMLBKNO-ABLWVSNPSA-N
MW280.32 g/mol
LogP1.33
Rot. Bonds7

About diethyl (3S)-2-benzyl-3-hydroxybutanedioate

diethyl (3S)-2-benzyl-3-hydroxybutanedioate (PubChem CID 57289528) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is diethyl (3S)-2-benzyl-3-hydroxybutanedioate.

Molecular Properties

Compound Namediethyl (3S)-2-benzyl-3-hydroxybutanedioate
PubChem CID57289528
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Namediethyl (3S)-2-benzyl-3-hydroxybutanedioate
SMILESCCOC(=O)C(Cc1ccccc1)[C@H](O)C(=O)OCC
InChIInChI=1S/C15H20O5/c1-3-19-14(17)12(13(16)15(18)20-4-2)10-11-8-6-5-7-9-11/h5-9,12-13,16H,3-4,10H2,1-2H3/t12?,13-/m0/s1
InChIKeyDRIHZLVJMLBKNO-ABLWVSNPSA-N
XLogP1.33
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl (2S,3R)-2-benzyl-3-hydroxybutanedioate
CID 12567693
2-benzyl-4-ethoxy-3-hydroxy-4-oxobutanoic acid
CID 22022904
3-benzyl-4-ethoxy-2-hydroxy-4-oxobutanoic acid
CID 69330508
ethyl 2-benzyl-3-hydroxyhexanoate
CID 134853996
ethyl (2R,3R)-2-benzyl-3,4-dimethylpentanoate
CID 11459321
dipropan-2-yl (2R,3S)-2-benzyl-3-hydroxybutanedioate
CID 14264444
ethyl 2-benzyl-3-hydroxy-3-propanoyloxypropanoate
CID 600827
diethyl (3R)-2-hydroxy-3-phenylmethoxybutanedioate
CID 173467023
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
ethyl (2R)-4-methyl-2-propan-2-ylpentanoate;2-methylpropylbenzene
CID 158350674
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343

Frequently Asked Questions

What is the IUPAC name of diethyl (3S)-2-benzyl-3-hydroxybutanedioate?
The IUPAC name of diethyl (3S)-2-benzyl-3-hydroxybutanedioate (CID 57289528) is diethyl (3S)-2-benzyl-3-hydroxybutanedioate.
What is the SMILES notation for diethyl (3S)-2-benzyl-3-hydroxybutanedioate?
The canonical SMILES for diethyl (3S)-2-benzyl-3-hydroxybutanedioate is CCOC(=O)C(Cc1ccccc1)[C@H](O)C(=O)OCC.
What is the InChIKey of diethyl (3S)-2-benzyl-3-hydroxybutanedioate?
The InChIKey is DRIHZLVJMLBKNO-ABLWVSNPSA-N. The full InChI is InChI=1S/C15H20O5/c1-3-19-14(17)12(13(16)15(18)20-4-2)10-11-8-6-5-7-9-11/h5-9,12-13,16H,3-4,10H2,1-2H3/t12?,13-/m0/s1.
What are the key properties of diethyl (3S)-2-benzyl-3-hydroxybutanedioate?
diethyl (3S)-2-benzyl-3-hydroxybutanedioate has a molecular weight of 280.32 g/mol, XLogP of 1.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3S)-2-benzyl-3-hydroxybutanedioate is sourced from PubChem (CID 57289528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).