dibenzyl 2-[diamino(hydroxy)methyl]butanedioate

C19H22N2O5 — CID 18914860

IUPACdibenzyl 2-[diamino(hydroxy)methyl]butanedioate
SMILESNC(N)(O)C(CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H22N2O5/c20-19(21,24)16(18(23)26-13-15-9-5-2-6-10-15)11-17(22)25-12-14-7-3-1-4-8-14/h1-10,16,24H,11-13,20-21H2
InChIKeyWQLHMGLXSLSHMT-UHFFFAOYSA-N
MW358.39 g/mol
LogP1.04
Rot. Bonds8

About dibenzyl 2-[diamino(hydroxy)methyl]butanedioate

dibenzyl 2-[diamino(hydroxy)methyl]butanedioate (PubChem CID 18914860) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is dibenzyl 2-[diamino(hydroxy)methyl]butanedioate.

Molecular Properties

Compound Namedibenzyl 2-[diamino(hydroxy)methyl]butanedioate
PubChem CID18914860
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Namedibenzyl 2-[diamino(hydroxy)methyl]butanedioate
SMILESNC(N)(O)C(CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H22N2O5/c20-19(21,24)16(18(23)26-13-15-9-5-2-6-10-15)11-17(22)25-12-14-7-3-1-4-8-14/h1-10,16,24H,11-13,20-21H2
InChIKeyWQLHMGLXSLSHMT-UHFFFAOYSA-N
XLogP1.04
TPSA124.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

dibenzyl 3-hydroxypentanedioate
CID 23067924
benzyl 3-amino-3,3-dihydroxy-2-methylpropanoate
CID 126485622
benzyl 2-tert-butyl-3,3-dimethylbutanoate
CID 130279218
benzyl 3-hydroxybutanoate
CID 562226
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl (3R)-3-hydroxy-4,4-dimethylpentanoate
CID 11207095
dibenzyl 2-amino-3-hydroxypentanedioate
CID 150974929
dibenzyl (2R)-2-(sulfanylmethyl)butanedioate
CID 159245060
benzyl 4-amino-3-methylpentanoate
CID 174893438
benzyl 3-hydroxy-3-phenylpropanoate
CID 15466820
benzyl 2-aminoacetate
CID 122130027
3-hydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 14585849

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[diamino(hydroxy)methyl]butanedioate?
The IUPAC name of dibenzyl 2-[diamino(hydroxy)methyl]butanedioate (CID 18914860) is dibenzyl 2-[diamino(hydroxy)methyl]butanedioate.
What is the SMILES notation for dibenzyl 2-[diamino(hydroxy)methyl]butanedioate?
The canonical SMILES for dibenzyl 2-[diamino(hydroxy)methyl]butanedioate is NC(N)(O)C(CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-[diamino(hydroxy)methyl]butanedioate?
The InChIKey is WQLHMGLXSLSHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5/c20-19(21,24)16(18(23)26-13-15-9-5-2-6-10-15)11-17(22)25-12-14-7-3-1-4-8-14/h1-10,16,24H,11-13,20-21H2.
What are the key properties of dibenzyl 2-[diamino(hydroxy)methyl]butanedioate?
dibenzyl 2-[diamino(hydroxy)methyl]butanedioate has a molecular weight of 358.39 g/mol, XLogP of 1.04, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[diamino(hydroxy)methyl]butanedioate is sourced from PubChem (CID 18914860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).