dibenzyl 2-acetamidohexanedioate

C22H25NO5 — CID 11811063

IUPACdibenzyl 2-acetamidohexanedioate
SMILESCC(=O)NC(CCCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H25NO5/c1-17(24)23-20(22(26)28-16-19-11-6-3-7-12-19)13-8-14-21(25)27-15-18-9-4-2-5-10-18/h2-7,9-12,20H,8,13-16H2,1H3,(H,23,24)
InChIKeyBDQGZKXEQINISO-UHFFFAOYSA-N
MW383.44 g/mol
LogP3.15
Rot. Bonds10

About dibenzyl 2-acetamidohexanedioate

dibenzyl 2-acetamidohexanedioate (PubChem CID 11811063) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is dibenzyl 2-acetamidohexanedioate.

Molecular Properties

Compound Namedibenzyl 2-acetamidohexanedioate
PubChem CID11811063
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Namedibenzyl 2-acetamidohexanedioate
SMILESCC(=O)NC(CCCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H25NO5/c1-17(24)23-20(22(26)28-16-19-11-6-3-7-12-19)13-8-14-21(25)27-15-18-9-4-2-5-10-18/h2-7,9-12,20H,8,13-16H2,1H3,(H,23,24)
InChIKeyBDQGZKXEQINISO-UHFFFAOYSA-N
XLogP3.15
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2S)-2-acetamido-5-amino-5-oxopentanoate
CID 14420417
dibenzyl 2-[(5-oxo-5-phenylmethoxypentanoyl)amino]pentanedioate
CID 123256099
benzyl 18-[(6-amino-1-oxo-1-phenylmethoxyhexan-2-yl)amino]-18-oxooctadecanoate
CID 172500735
1-O-benzyl 6-O-tert-butyl 2-(phenylmethoxycarbonylamino)hexanedioate
CID 15567307
2-(2-bromopropanoylamino)-6-oxo-6-phenylmethoxyhexanoic acid
CID 141279539
benzyl 5-hydroxyhexanoate
CID 86132450
benzyl 12-oxotridecanoate
CID 21035822
dibenzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioate;hydrochloride
CID 67676281
benzyl (5S)-5-amino-5-(methylamino)pentanoate
CID 95383649
dibenzyl (2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]pentanedioate;hydrochloride
CID 67676263
benzyl 4-acetamido-5-(octylamino)-5-oxopentanoate
CID 4685091
6-ethoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102124237

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-acetamidohexanedioate?
The IUPAC name of dibenzyl 2-acetamidohexanedioate (CID 11811063) is dibenzyl 2-acetamidohexanedioate.
What is the SMILES notation for dibenzyl 2-acetamidohexanedioate?
The canonical SMILES for dibenzyl 2-acetamidohexanedioate is CC(=O)NC(CCCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-acetamidohexanedioate?
The InChIKey is BDQGZKXEQINISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-17(24)23-20(22(26)28-16-19-11-6-3-7-12-19)13-8-14-21(25)27-15-18-9-4-2-5-10-18/h2-7,9-12,20H,8,13-16H2,1H3,(H,23,24).
What are the key properties of dibenzyl 2-acetamidohexanedioate?
dibenzyl 2-acetamidohexanedioate has a molecular weight of 383.44 g/mol, XLogP of 3.15, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-acetamidohexanedioate is sourced from PubChem (CID 11811063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).