5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate

C14H19NO4 — CID 57177294

IUPAC5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate
SMILESCCOC(=O)[C@H](N)CCC(=O)OCc1ccccc1
InChIInChI=1S/C14H19NO4/c1-2-18-14(17)12(15)8-9-13(16)19-10-11-6-4-3-5-7-11/h3-7,12H,2,8-10,15H2,1H3/t12-/m1/s1
InChIKeySTMAUCHPZMZWIE-GFCCVEGCSA-N
MW265.31 g/mol
LogP1.40
Rot. Bonds7

About 5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate

5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate (PubChem CID 57177294) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate.

Molecular Properties

Compound Name5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate
PubChem CID57177294
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate
SMILESCCOC(=O)[C@H](N)CCC(=O)OCc1ccccc1
InChIInChI=1S/C14H19NO4/c1-2-18-14(17)12(15)8-9-13(16)19-10-11-6-4-3-5-7-11/h3-7,12H,2,8-10,15H2,1H3/t12-/m1/s1
InChIKeySTMAUCHPZMZWIE-GFCCVEGCSA-N
XLogP1.40
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 123170480
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1-O-benzyl 5-O-methyl (2S)-2-aminopentanedioate
CID 56777388
6-O-benzyl 1-O-ethyl 2-amino-3-oxohexanedioate
CID 67715090
5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate
CID 7022309
5-O-benzyl 1-O,1-O-diethyl 2-aminopentane-1,1,5-tricarboxylate
CID 174391048
1-O,1-O-dibenzyl 3-O-ethyl propane-1,1,3-tricarboxylate
CID 101179268
(4S)-4-amino-5-oxo-5-phenylmethoxypentanoic acid
CID 7009632
dimethyl 2-aminopentanedioate;dimethyl 2-[(1-ethoxy-1,5-dioxo-5-phenylmethoxypentan-2-yl)carbamoylamino]pentanedioate;ethane
CID 144671216
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CID 102323442
benzyl (2S)-2-amino-5-(ethylamino)-5-oxopentanoate
CID 141344098

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate?
The IUPAC name of 5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate (CID 57177294) is 5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate.
What is the SMILES notation for 5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate?
The canonical SMILES for 5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate is CCOC(=O)[C@H](N)CCC(=O)OCc1ccccc1.
What is the InChIKey of 5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate?
The InChIKey is STMAUCHPZMZWIE-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H19NO4/c1-2-18-14(17)12(15)8-9-13(16)19-10-11-6-4-3-5-7-11/h3-7,12H,2,8-10,15H2,1H3/t12-/m1/s1.
What are the key properties of 5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate?
5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate has a molecular weight of 265.31 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate is sourced from PubChem (CID 57177294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).