dibenzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioate;hydrochloride

C22H27ClN2O5 — CID 67676281

IUPACdibenzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioate;hydrochloride
SMILESC[C@H](N)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.Cl
InChIInChI=1S/C22H26N2O5.ClH/c1-16(23)21(26)24-19(22(27)29-15-18-10-6-3-7-11-18)12-13-20(25)28-14-17-8-4-2-5-9-17;/h2-11,16,19H,12-15,23H2,1H3,(H,24,26);1H/t16-,19-;/m0./s1
InChIKeyLWNBKQUYNNTHCG-QSVLQNJRSA-N
MW434.92 g/mol
LogP2.51
Rot. Bonds10

About dibenzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioate;hydrochloride

dibenzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioate;hydrochloride (PubChem CID 67676281) has the molecular formula C22H27ClN2O5 and a molecular weight of 434.92 g/mol. Its IUPAC name is dibenzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioate;hydrochloride.

Molecular Properties

Compound Namedibenzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioate;hydrochloride
PubChem CID67676281
Molecular FormulaC22H27ClN2O5
Molecular Weight434.92 g/mol
Exact Mass434.16
IUPAC Namedibenzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioate;hydrochloride
SMILESC[C@H](N)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.Cl
InChIInChI=1S/C22H26N2O5.ClH/c1-16(23)21(26)24-19(22(27)29-15-18-10-6-3-7-11-18)12-13-20(25)28-14-17-8-4-2-5-9-17;/h2-11,16,19H,12-15,23H2,1H3,(H,24,26);1H/t16-,19-;/m0./s1
InChIKeyLWNBKQUYNNTHCG-QSVLQNJRSA-N
XLogP2.51
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze dibenzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioate;hydrochloride with MolForge

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Related Compounds

benzyl (4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoate
CID 12873811
dibenzyl (2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]pentanedioate;hydrochloride
CID 67676263
dibenzyl 2-[(2-amino-5-oxoheptanoyl)amino]pentanedioate
CID 166879211
(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 131739350
dibenzyl 2-[(5-oxo-5-phenylmethoxypentanoyl)amino]pentanedioate
CID 123256099
benzyl (4R)-5-amino-4-(2-aminobutanoylamino)-5-oxopentanoate
CID 22814955
benzyl (4S)-5-oxo-5-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propan-2-yl]amino]-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 51056041
benzyl (4S)-5-amino-4-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoate
CID 7215195
dibenzyl (2S)-2-(phenoxycarbonylamino)pentanedioate
CID 14420383
dibenzyl (2S)-2-[[(2S)-2-[(4-phenoxybenzoyl)amino]propanoyl]amino]pentanedioate
CID 54439689
benzyl 4-amino-5-[(3-hydroxy-1-oxo-1-phenylmethoxybutan-2-yl)amino]-5-oxopentanoate
CID 174940373
dibenzyl 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanedioate
CID 3104557

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioate;hydrochloride?
The IUPAC name of dibenzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioate;hydrochloride (CID 67676281) is dibenzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioate;hydrochloride.
What is the SMILES notation for dibenzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioate;hydrochloride?
The canonical SMILES for dibenzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioate;hydrochloride is C[C@H](N)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.Cl.
What is the InChIKey of dibenzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioate;hydrochloride?
The InChIKey is LWNBKQUYNNTHCG-QSVLQNJRSA-N. The full InChI is InChI=1S/C22H26N2O5.ClH/c1-16(23)21(26)24-19(22(27)29-15-18-10-6-3-7-11-18)12-13-20(25)28-14-17-8-4-2-5-9-17;/h2-11,16,19H,12-15,23H2,1H3,(H,24,26);1H/t16-,19-;/m0./s1.
What are the key properties of dibenzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioate;hydrochloride?
dibenzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioate;hydrochloride has a molecular weight of 434.92 g/mol, XLogP of 2.51, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioate;hydrochloride is sourced from PubChem (CID 67676281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).