1-O,3-O-dibenzyl 2-O-methyl 2-aminopropane-1,2,3-tricarboxylate

C21H23NO6 — CID 45271254

IUPAC1-O,3-O-dibenzyl 2-O-methyl 2-aminopropane-1,2,3-tricarboxylate
SMILESCOC(=O)C(N)(CC(=O)OCc1ccccc1)CC(=O)OCc1ccccc1
InChIInChI=1S/C21H23NO6/c1-26-20(25)21(22,12-18(23)27-14-16-8-4-2-5-9-16)13-19(24)28-15-17-10-6-3-7-11-17/h2-11H,12-15,22H2,1H3
InChIKeyZPNHJNSOMDNRHE-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.12
Rot. Bonds9

About 1-O,3-O-dibenzyl 2-O-methyl 2-aminopropane-1,2,3-tricarboxylate

1-O,3-O-dibenzyl 2-O-methyl 2-aminopropane-1,2,3-tricarboxylate (PubChem CID 45271254) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is 1-O,3-O-dibenzyl 2-O-methyl 2-aminopropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Name1-O,3-O-dibenzyl 2-O-methyl 2-aminopropane-1,2,3-tricarboxylate
PubChem CID45271254
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name1-O,3-O-dibenzyl 2-O-methyl 2-aminopropane-1,2,3-tricarboxylate
SMILESCOC(=O)C(N)(CC(=O)OCc1ccccc1)CC(=O)OCc1ccccc1
InChIInChI=1S/C21H23NO6/c1-26-20(25)21(22,12-18(23)27-14-16-8-4-2-5-9-16)13-19(24)28-15-17-10-6-3-7-11-17/h2-11H,12-15,22H2,1H3
InChIKeyZPNHJNSOMDNRHE-UHFFFAOYSA-N
XLogP2.12
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 199613
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CID 2808532
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CID 44511346
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CID 199614
CID 199614
CID 353537
CID 353537
CID 3037947
CID 3037947
CID 51722874
CID 51722874
CID 45268731
CID 45268731
CID 156775041
CID 156775041
CID 156775044
CID 156775044
CID 234868
CID 234868

Frequently Asked Questions

What is the IUPAC name of 1-O,3-O-dibenzyl 2-O-methyl 2-aminopropane-1,2,3-tricarboxylate?
The IUPAC name of 1-O,3-O-dibenzyl 2-O-methyl 2-aminopropane-1,2,3-tricarboxylate (CID 45271254) is 1-O,3-O-dibenzyl 2-O-methyl 2-aminopropane-1,2,3-tricarboxylate.
What is the SMILES notation for 1-O,3-O-dibenzyl 2-O-methyl 2-aminopropane-1,2,3-tricarboxylate?
The canonical SMILES for 1-O,3-O-dibenzyl 2-O-methyl 2-aminopropane-1,2,3-tricarboxylate is COC(=O)C(N)(CC(=O)OCc1ccccc1)CC(=O)OCc1ccccc1.
What is the InChIKey of 1-O,3-O-dibenzyl 2-O-methyl 2-aminopropane-1,2,3-tricarboxylate?
The InChIKey is ZPNHJNSOMDNRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6/c1-26-20(25)21(22,12-18(23)27-14-16-8-4-2-5-9-16)13-19(24)28-15-17-10-6-3-7-11-17/h2-11H,12-15,22H2,1H3.
What are the key properties of 1-O,3-O-dibenzyl 2-O-methyl 2-aminopropane-1,2,3-tricarboxylate?
1-O,3-O-dibenzyl 2-O-methyl 2-aminopropane-1,2,3-tricarboxylate has a molecular weight of 385.42 g/mol, XLogP of 2.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,3-O-dibenzyl 2-O-methyl 2-aminopropane-1,2,3-tricarboxylate is sourced from PubChem (CID 45271254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).