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

C22H24N2O6 — CID 7322838

IUPACdibenzyl (2R)-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-/m1/s1
InChIKeyXHPKUGGCQFHQPX-LJQANCHMSA-N
MW412.44 g/mol
LogP1.48
Rot. Bonds10

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

dibenzyl (2R)-2-[(2-acetamidoacetyl)amino]butanedioate (PubChem CID 7322838) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is dibenzyl (2R)-2-[(2-acetamidoacetyl)amino]butanedioate.

Molecular Properties

Compound Namedibenzyl (2R)-2-[(2-acetamidoacetyl)amino]butanedioate
PubChem CID7322838
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Namedibenzyl (2R)-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-/m1/s1
InChIKeyXHPKUGGCQFHQPX-LJQANCHMSA-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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Related Compounds

dibenzyl (2S)-2-benzamidobutanedioate
CID 14420333
dibenzyl 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanedioate
CID 3104557
benzyl (2S)-2-[[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]carbamoylamino]acetyl]amino]-3-phenylpropanoate
CID 11104238
dibenzyl (2S)-2-(methoxyamino)butanedioate
CID 139710290
dibenzyl (2R)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 99653681
dibenzyl 2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanedioate
CID 4086871
2-[[(2S)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]propanoic acid
CID 67659703
dibenzyl 2-acetamidohexanedioate
CID 11811063
dibenzyl (2S)-2-(cyclopenta-2,4-diene-1-carbonylamino)butanedioate
CID 101092020
benzyl (2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate
CID 92526571
benzyl (3R)-3-[(2-aminoacetyl)amino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate
CID 16735591
dibenzyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]butanedioate
CID 58688061

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2R)-2-[(2-acetamidoacetyl)amino]butanedioate?
The IUPAC name of dibenzyl (2R)-2-[(2-acetamidoacetyl)amino]butanedioate (CID 7322838) is dibenzyl (2R)-2-[(2-acetamidoacetyl)amino]butanedioate.
What is the SMILES notation for dibenzyl (2R)-2-[(2-acetamidoacetyl)amino]butanedioate?
The canonical SMILES for dibenzyl (2R)-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 (2R)-2-[(2-acetamidoacetyl)amino]butanedioate?
The InChIKey is XHPKUGGCQFHQPX-LJQANCHMSA-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-/m1/s1.
What are the key properties of dibenzyl (2R)-2-[(2-acetamidoacetyl)amino]butanedioate?
dibenzyl (2R)-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 (2R)-2-[(2-acetamidoacetyl)amino]butanedioate is sourced from PubChem (CID 7322838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).