5-O-benzyl 1-O,1-O-diethyl 2-aminopentane-1,1,5-tricarboxylate

C19H27NO6 — CID 174391048

IUPAC5-O-benzyl 1-O,1-O-diethyl 2-aminopentane-1,1,5-tricarboxylate
SMILESCCOC(=O)C(C(=O)OCC)C(N)CCCC(=O)OCc1ccccc1
InChIInChI=1S/C19H27NO6/c1-3-24-18(22)17(19(23)25-4-2)15(20)11-8-12-16(21)26-13-14-9-6-5-7-10-14/h5-7,9-10,15,17H,3-4,8,11-13,20H2,1-2H3
InChIKeyYJFQCPBCVWSJDS-UHFFFAOYSA-N
MW365.43 g/mol
LogP1.97
Rot. Bonds11

About 5-O-benzyl 1-O,1-O-diethyl 2-aminopentane-1,1,5-tricarboxylate

5-O-benzyl 1-O,1-O-diethyl 2-aminopentane-1,1,5-tricarboxylate (PubChem CID 174391048) has the molecular formula C19H27NO6 and a molecular weight of 365.43 g/mol. Its IUPAC name is 5-O-benzyl 1-O,1-O-diethyl 2-aminopentane-1,1,5-tricarboxylate.

Molecular Properties

Compound Name5-O-benzyl 1-O,1-O-diethyl 2-aminopentane-1,1,5-tricarboxylate
PubChem CID174391048
Molecular FormulaC19H27NO6
Molecular Weight365.43 g/mol
Exact Mass365.18
IUPAC Name5-O-benzyl 1-O,1-O-diethyl 2-aminopentane-1,1,5-tricarboxylate
SMILESCCOC(=O)C(C(=O)OCC)C(N)CCCC(=O)OCc1ccccc1
InChIInChI=1S/C19H27NO6/c1-3-24-18(22)17(19(23)25-4-2)15(20)11-8-12-16(21)26-13-14-9-6-5-7-10-14/h5-7,9-10,15,17H,3-4,8,11-13,20H2,1-2H3
InChIKeyYJFQCPBCVWSJDS-UHFFFAOYSA-N
XLogP1.97
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate
CID 57177294
benzyl 5-hydroxyhexanoate
CID 86132450
benzyl heptadecanoate
CID 522569
6-O-benzyl 1-O-ethyl 2-amino-3-oxohexanedioate
CID 67715090
benzyl (5S)-5-amino-5-(methylamino)pentanoate
CID 95383649
1-O,1-O-dibenzyl 3-O-ethyl propane-1,1,3-tricarboxylate
CID 101179268
benzyl 6-hydroxydecanoate
CID 154601453
benzyl 6-hydroxy-5-methylheptanoate
CID 163967493
4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate
CID 102323442
benzyl 4-amino-5-oxooctanoate
CID 123170480
benzyl 12-methoxyoctadecanoate
CID 174381311
6-ethoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102124237

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 1-O,1-O-diethyl 2-aminopentane-1,1,5-tricarboxylate?
The IUPAC name of 5-O-benzyl 1-O,1-O-diethyl 2-aminopentane-1,1,5-tricarboxylate (CID 174391048) is 5-O-benzyl 1-O,1-O-diethyl 2-aminopentane-1,1,5-tricarboxylate.
What is the SMILES notation for 5-O-benzyl 1-O,1-O-diethyl 2-aminopentane-1,1,5-tricarboxylate?
The canonical SMILES for 5-O-benzyl 1-O,1-O-diethyl 2-aminopentane-1,1,5-tricarboxylate is CCOC(=O)C(C(=O)OCC)C(N)CCCC(=O)OCc1ccccc1.
What is the InChIKey of 5-O-benzyl 1-O,1-O-diethyl 2-aminopentane-1,1,5-tricarboxylate?
The InChIKey is YJFQCPBCVWSJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO6/c1-3-24-18(22)17(19(23)25-4-2)15(20)11-8-12-16(21)26-13-14-9-6-5-7-10-14/h5-7,9-10,15,17H,3-4,8,11-13,20H2,1-2H3.
What are the key properties of 5-O-benzyl 1-O,1-O-diethyl 2-aminopentane-1,1,5-tricarboxylate?
5-O-benzyl 1-O,1-O-diethyl 2-aminopentane-1,1,5-tricarboxylate has a molecular weight of 365.43 g/mol, XLogP of 1.97, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 1-O,1-O-diethyl 2-aminopentane-1,1,5-tricarboxylate is sourced from PubChem (CID 174391048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).