dibenzyl (2S)-2-[(2-acetamidoacetyl)amino]butanedioate

C22H24N2O6 — CID 7322837

IUPACdibenzyl (2S)-2-[(2-acetamidoacetyl)amino]butanedioate
SMILESCC(=O)NCC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H24N2O6/c1-16(25)23-13-20(26)24-19(22(28)30-15-18-10-6-3-7-11-18)12-21(27)29-14-17-8-4-2-5-9-17/h2-11,19H,12-15H2,1H3,(H,23,25)(H,24,26)/t19-/m0/s1
InChIKeyXHPKUGGCQFHQPX-IBGZPJMESA-N
MW412.44 g/mol
LogP1.48
Rot. Bonds10

About dibenzyl (2S)-2-[(2-acetamidoacetyl)amino]butanedioate

dibenzyl (2S)-2-[(2-acetamidoacetyl)amino]butanedioate (PubChem CID 7322837) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is dibenzyl (2S)-2-[(2-acetamidoacetyl)amino]butanedioate.

Molecular Properties

Compound Namedibenzyl (2S)-2-[(2-acetamidoacetyl)amino]butanedioate
PubChem CID7322837
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Namedibenzyl (2S)-2-[(2-acetamidoacetyl)amino]butanedioate
SMILESCC(=O)NCC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H24N2O6/c1-16(25)23-13-20(26)24-19(22(28)30-15-18-10-6-3-7-11-18)12-21(27)29-14-17-8-4-2-5-9-17/h2-11,19H,12-15H2,1H3,(H,23,25)(H,24,26)/t19-/m0/s1
InChIKeyXHPKUGGCQFHQPX-IBGZPJMESA-N
XLogP1.48
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dibenzyl (2S)-2-[(2-acetamidoacetyl)amino]butanedioate?
The IUPAC name of dibenzyl (2S)-2-[(2-acetamidoacetyl)amino]butanedioate (CID 7322837) is dibenzyl (2S)-2-[(2-acetamidoacetyl)amino]butanedioate.
What is the SMILES notation for dibenzyl (2S)-2-[(2-acetamidoacetyl)amino]butanedioate?
The canonical SMILES for dibenzyl (2S)-2-[(2-acetamidoacetyl)amino]butanedioate is CC(=O)NCC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl (2S)-2-[(2-acetamidoacetyl)amino]butanedioate?
The InChIKey is XHPKUGGCQFHQPX-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24N2O6/c1-16(25)23-13-20(26)24-19(22(28)30-15-18-10-6-3-7-11-18)12-21(27)29-14-17-8-4-2-5-9-17/h2-11,19H,12-15H2,1H3,(H,23,25)(H,24,26)/t19-/m0/s1.
What are the key properties of dibenzyl (2S)-2-[(2-acetamidoacetyl)amino]butanedioate?
dibenzyl (2S)-2-[(2-acetamidoacetyl)amino]butanedioate has a molecular weight of 412.44 g/mol, XLogP of 1.48, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2S)-2-[(2-acetamidoacetyl)amino]butanedioate is sourced from PubChem (CID 7322837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).