tribenzyl 2-aminopropane-1,2,3-tricarboxylate

C27H27NO6 — CID 44511346

IUPACtribenzyl 2-aminopropane-1,2,3-tricarboxylate
SMILESNC(CC(=O)OCc1ccccc1)(CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H27NO6/c28-27(26(31)34-20-23-14-8-3-9-15-23,16-24(29)32-18-21-10-4-1-5-11-21)17-25(30)33-19-22-12-6-2-7-13-22/h1-15H,16-20,28H2
InChIKeyLEIRLWNRJKDALU-UHFFFAOYSA-N
MW461.51 g/mol
LogP3.69
Rot. Bonds11

About tribenzyl 2-aminopropane-1,2,3-tricarboxylate

tribenzyl 2-aminopropane-1,2,3-tricarboxylate (PubChem CID 44511346) has the molecular formula C27H27NO6 and a molecular weight of 461.51 g/mol. Its IUPAC name is tribenzyl 2-aminopropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametribenzyl 2-aminopropane-1,2,3-tricarboxylate
PubChem CID44511346
Molecular FormulaC27H27NO6
Molecular Weight461.51 g/mol
Exact Mass461.18
IUPAC Nametribenzyl 2-aminopropane-1,2,3-tricarboxylate
SMILESNC(CC(=O)OCc1ccccc1)(CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H27NO6/c28-27(26(31)34-20-23-14-8-3-9-15-23,16-24(29)32-18-21-10-4-1-5-11-21)17-25(30)33-19-22-12-6-2-7-13-22/h1-15H,16-20,28H2
InChIKeyLEIRLWNRJKDALU-UHFFFAOYSA-N
XLogP3.69
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tribenzyl 2-aminopropane-1,2,3-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-amino-2-benzyl-4-oxo-4-phenylmethoxybutanoic acid
CID 91872641
dibenzyl (2R)-2-amino-2-(difluoromethyl)butanedioate
CID 156775041
dibenzyl (2R)-2-benzyl-2-hydroxybutanedioate
CID 102160237
benzyl 3,3-dimethoxybutanoate
CID 134185532
1-O-benzyl 4-O-ethyl (2S)-2-amino-2-methylbutanedioate
CID 101047093
(2-oxo-2-phenylmethoxyethyl)azanium
CID 3684791
benzyl 2-aminoacetate;hydrochloride
CID 11701227
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl 3,3,4-trimethylpentanoate
CID 162413973
benzyl 4-amino-3,3-dimethyl-4-oxobutanoate
CID 160826290
benzyl propanoate;hydrochloride
CID 140986165
benzyl 2-aminoacetate
CID 122130027

Frequently Asked Questions

What is the IUPAC name of tribenzyl 2-aminopropane-1,2,3-tricarboxylate?
The IUPAC name of tribenzyl 2-aminopropane-1,2,3-tricarboxylate (CID 44511346) is tribenzyl 2-aminopropane-1,2,3-tricarboxylate.
What is the SMILES notation for tribenzyl 2-aminopropane-1,2,3-tricarboxylate?
The canonical SMILES for tribenzyl 2-aminopropane-1,2,3-tricarboxylate is NC(CC(=O)OCc1ccccc1)(CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of tribenzyl 2-aminopropane-1,2,3-tricarboxylate?
The InChIKey is LEIRLWNRJKDALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO6/c28-27(26(31)34-20-23-14-8-3-9-15-23,16-24(29)32-18-21-10-4-1-5-11-21)17-25(30)33-19-22-12-6-2-7-13-22/h1-15H,16-20,28H2.
What are the key properties of tribenzyl 2-aminopropane-1,2,3-tricarboxylate?
tribenzyl 2-aminopropane-1,2,3-tricarboxylate has a molecular weight of 461.51 g/mol, XLogP of 3.69, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tribenzyl 2-aminopropane-1,2,3-tricarboxylate is sourced from PubChem (CID 44511346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).