6-O-benzyl 1-O-ethyl 2-amino-3-oxohexanedioate

C15H19NO5 — CID 67715090

IUPAC6-O-benzyl 1-O-ethyl 2-amino-3-oxohexanedioate
SMILESCCOC(=O)C(N)C(=O)CCC(=O)OCc1ccccc1
InChIInChI=1S/C15H19NO5/c1-2-20-15(19)14(16)12(17)8-9-13(18)21-10-11-6-4-3-5-7-11/h3-7,14H,2,8-10,16H2,1H3
InChIKeyILKVIUFVIWXFTP-UHFFFAOYSA-N
MW293.32 g/mol
LogP0.97
Rot. Bonds8

About 6-O-benzyl 1-O-ethyl 2-amino-3-oxohexanedioate

6-O-benzyl 1-O-ethyl 2-amino-3-oxohexanedioate (PubChem CID 67715090) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 6-O-benzyl 1-O-ethyl 2-amino-3-oxohexanedioate.

Molecular Properties

Compound Name6-O-benzyl 1-O-ethyl 2-amino-3-oxohexanedioate
PubChem CID67715090
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name6-O-benzyl 1-O-ethyl 2-amino-3-oxohexanedioate
SMILESCCOC(=O)C(N)C(=O)CCC(=O)OCc1ccccc1
InChIInChI=1S/C15H19NO5/c1-2-20-15(19)14(16)12(17)8-9-13(18)21-10-11-6-4-3-5-7-11/h3-7,14H,2,8-10,16H2,1H3
InChIKeyILKVIUFVIWXFTP-UHFFFAOYSA-N
XLogP0.97
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 4-oxoheptanoate
CID 172815327
4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate
CID 102323442
benzyl 4-amino-5-oxooctanoate
CID 123170480
5-O-benzyl 1-O,1-O-diethyl 2-aminopentane-1,1,5-tricarboxylate
CID 174391048
benzyl 5-hydroxy-6-methyl-4-oxononanoate
CID 58262798
4-O-benzyl 1-O-octyl butanedioate
CID 528266
benzyl butanoate;propanoic acid
CID 175271849
dibenzyl 4-oxoheptanedioate
CID 14639376
benzyl heptadecanoate
CID 522569
1-O,1-O-dibenzyl 3-O-ethyl propane-1,1,3-tricarboxylate
CID 101179268
4-O-amino 1-O-benzyl butanedioate
CID 54013080

Frequently Asked Questions

What is the IUPAC name of 6-O-benzyl 1-O-ethyl 2-amino-3-oxohexanedioate?
The IUPAC name of 6-O-benzyl 1-O-ethyl 2-amino-3-oxohexanedioate (CID 67715090) is 6-O-benzyl 1-O-ethyl 2-amino-3-oxohexanedioate.
What is the SMILES notation for 6-O-benzyl 1-O-ethyl 2-amino-3-oxohexanedioate?
The canonical SMILES for 6-O-benzyl 1-O-ethyl 2-amino-3-oxohexanedioate is CCOC(=O)C(N)C(=O)CCC(=O)OCc1ccccc1.
What is the InChIKey of 6-O-benzyl 1-O-ethyl 2-amino-3-oxohexanedioate?
The InChIKey is ILKVIUFVIWXFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-2-20-15(19)14(16)12(17)8-9-13(18)21-10-11-6-4-3-5-7-11/h3-7,14H,2,8-10,16H2,1H3.
What are the key properties of 6-O-benzyl 1-O-ethyl 2-amino-3-oxohexanedioate?
6-O-benzyl 1-O-ethyl 2-amino-3-oxohexanedioate has a molecular weight of 293.32 g/mol, XLogP of 0.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-benzyl 1-O-ethyl 2-amino-3-oxohexanedioate is sourced from PubChem (CID 67715090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).