2-O-benzyl 1-O,3-O-dimethyl 2-aminopropane-1,2,3-tricarboxylate

C15H19NO6 — CID 45268731

IUPAC2-O-benzyl 1-O,3-O-dimethyl 2-aminopropane-1,2,3-tricarboxylate
SMILESCOC(=O)CC(N)(CC(=O)OC)C(=O)OCc1ccccc1
InChIInChI=1S/C15H19NO6/c1-20-12(17)8-15(16,9-13(18)21-2)14(19)22-10-11-6-4-3-5-7-11/h3-7H,8-10,16H2,1-2H3
InChIKeyDJQPFSNRSCABSF-UHFFFAOYSA-N
MW309.32 g/mol
LogP0.55
Rot. Bonds7

About 2-O-benzyl 1-O,3-O-dimethyl 2-aminopropane-1,2,3-tricarboxylate

2-O-benzyl 1-O,3-O-dimethyl 2-aminopropane-1,2,3-tricarboxylate (PubChem CID 45268731) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is 2-O-benzyl 1-O,3-O-dimethyl 2-aminopropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O,3-O-dimethyl 2-aminopropane-1,2,3-tricarboxylate
PubChem CID45268731
Molecular FormulaC15H19NO6
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Name2-O-benzyl 1-O,3-O-dimethyl 2-aminopropane-1,2,3-tricarboxylate
SMILESCOC(=O)CC(N)(CC(=O)OC)C(=O)OCc1ccccc1
InChIInChI=1S/C15H19NO6/c1-20-12(17)8-15(16,9-13(18)21-2)14(19)22-10-11-6-4-3-5-7-11/h3-7H,8-10,16H2,1-2H3
InChIKeyDJQPFSNRSCABSF-UHFFFAOYSA-N
XLogP0.55
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 50.55
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

4-(Phenylmethyl) hydrogen L-aspartate
CID 101186
(3R)-3-amino-4-(benzyloxy)-4-oxobutanoic acid
CID 6995008
(S)-Dibenzyl 2-aminosuccinate
CID 2808532
Tribenzyl 2-aminopropane-1,2,3-tricarboxylate
CID 44511346
Dibenzyl 2-aminosuccinate
CID 353537
L-Glutamic acid alpha-t-butyl-delta-benzyl ester hydrochloride
CID 56777356
methyl (3R)-3-amino-4-(benzyloxy)butanoate hydrochloride
CID 67998081
methyl (3S)-3-amino-4-(benzyloxy)butanoate hydrochloride
CID 67998622
1-O-benzyl 5-O-tert-butyl (2S)-2-aminopentanedioate;hydrochloride
CID 86280236
D-aspartate alpha-benzyl ester
CID 51722874
1-O,3-O-dibenzyl 2-O-methyl 2-aminopropane-1,2,3-tricarboxylate
CID 45271254
dibenzyl (2R)-2-amino-2-(difluoromethyl)butanedioate
CID 156775041

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O,3-O-dimethyl 2-aminopropane-1,2,3-tricarboxylate?
The IUPAC name of 2-O-benzyl 1-O,3-O-dimethyl 2-aminopropane-1,2,3-tricarboxylate (CID 45268731) is 2-O-benzyl 1-O,3-O-dimethyl 2-aminopropane-1,2,3-tricarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O,3-O-dimethyl 2-aminopropane-1,2,3-tricarboxylate?
The canonical SMILES for 2-O-benzyl 1-O,3-O-dimethyl 2-aminopropane-1,2,3-tricarboxylate is COC(=O)CC(N)(CC(=O)OC)C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O,3-O-dimethyl 2-aminopropane-1,2,3-tricarboxylate?
The InChIKey is DJQPFSNRSCABSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO6/c1-20-12(17)8-15(16,9-13(18)21-2)14(19)22-10-11-6-4-3-5-7-11/h3-7H,8-10,16H2,1-2H3.
What are the key properties of 2-O-benzyl 1-O,3-O-dimethyl 2-aminopropane-1,2,3-tricarboxylate?
2-O-benzyl 1-O,3-O-dimethyl 2-aminopropane-1,2,3-tricarboxylate has a molecular weight of 309.32 g/mol, XLogP of 0.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O,3-O-dimethyl 2-aminopropane-1,2,3-tricarboxylate is sourced from PubChem (CID 45268731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).