dibenzyl (2S)-4-oxo-2-propan-2-ylhexanedioate

C23H26O5 — CID 89438942

IUPACdibenzyl (2S)-4-oxo-2-propan-2-ylhexanedioate
SMILESCC(C)[C@H](CC(=O)CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H26O5/c1-17(2)21(23(26)28-16-19-11-7-4-8-12-19)13-20(24)14-22(25)27-15-18-9-5-3-6-10-18/h3-12,17,21H,13-16H2,1-2H3/t21-/m0/s1
InChIKeyJWLPXMCTGOEBAU-NRFANRHFSA-N
MW382.46 g/mol
LogP4.09
Rot. Bonds10

About dibenzyl (2S)-4-oxo-2-propan-2-ylhexanedioate

dibenzyl (2S)-4-oxo-2-propan-2-ylhexanedioate (PubChem CID 89438942) has the molecular formula C23H26O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is dibenzyl (2S)-4-oxo-2-propan-2-ylhexanedioate.

Molecular Properties

Compound Namedibenzyl (2S)-4-oxo-2-propan-2-ylhexanedioate
PubChem CID89438942
Molecular FormulaC23H26O5
Molecular Weight382.46 g/mol
Exact Mass382.18
IUPAC Namedibenzyl (2S)-4-oxo-2-propan-2-ylhexanedioate
SMILESCC(C)[C@H](CC(=O)CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H26O5/c1-17(2)21(23(26)28-16-19-11-7-4-8-12-19)13-20(24)14-22(25)27-15-18-9-5-3-6-10-18/h3-12,17,21H,13-16H2,1-2H3/t21-/m0/s1
InChIKeyJWLPXMCTGOEBAU-NRFANRHFSA-N
XLogP4.09
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-hydroxybutanoate
CID 562226
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl (2S)-3-methyl-2-(methylamino)butanoate
CID 7020231
benzyl (3S)-4-methyl-3-[[(2S)-3-oxobutan-2-yl]carbamoyl]pentanoate
CID 157458370
benzyl (3S)-3-(benzylamino)-4-methylpentanoate
CID 101135569
benzyl 4-amino-3-methylpentanoate
CID 174893438
(4-oxo-4-phenylmethoxybutan-2-yl)carbamic acid
CID 144536072
methyl 3-oxo-5-(phenylmethoxycarbonylamino)hexanoate
CID 155487185
benzyl (3R)-3-(ethylamino)butanoate
CID 59005233
benzyl 3-(phenylmethoxyamino)butanoate
CID 13184090
2-[[(2S)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]propanoic acid
CID 67659703
methyl 3-methyl-2-[(2-oxo-2-phenylmethoxyethyl)amino]butanoate
CID 22910332

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2S)-4-oxo-2-propan-2-ylhexanedioate?
The IUPAC name of dibenzyl (2S)-4-oxo-2-propan-2-ylhexanedioate (CID 89438942) is dibenzyl (2S)-4-oxo-2-propan-2-ylhexanedioate.
What is the SMILES notation for dibenzyl (2S)-4-oxo-2-propan-2-ylhexanedioate?
The canonical SMILES for dibenzyl (2S)-4-oxo-2-propan-2-ylhexanedioate is CC(C)[C@H](CC(=O)CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl (2S)-4-oxo-2-propan-2-ylhexanedioate?
The InChIKey is JWLPXMCTGOEBAU-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26O5/c1-17(2)21(23(26)28-16-19-11-7-4-8-12-19)13-20(24)14-22(25)27-15-18-9-5-3-6-10-18/h3-12,17,21H,13-16H2,1-2H3/t21-/m0/s1.
What are the key properties of dibenzyl (2S)-4-oxo-2-propan-2-ylhexanedioate?
dibenzyl (2S)-4-oxo-2-propan-2-ylhexanedioate has a molecular weight of 382.46 g/mol, XLogP of 4.09, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2S)-4-oxo-2-propan-2-ylhexanedioate is sourced from PubChem (CID 89438942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).