1-O-benzyl 4-O-ethyl (2S)-2-amino-2-methylbutanedioate

C14H19NO4 — CID 101047093

IUPAC1-O-benzyl 4-O-ethyl (2S)-2-amino-2-methylbutanedioate
SMILESCCOC(=O)C[C@](C)(N)C(=O)OCc1ccccc1
InChIInChI=1S/C14H19NO4/c1-3-18-12(16)9-14(2,15)13(17)19-10-11-7-5-4-6-8-11/h4-8H,3,9-10,15H2,1-2H3/t14-/m0/s1
InChIKeySPLKQKUOPVWZAI-AWEZNQCLSA-N
MW265.31 g/mol
LogP1.40
Rot. Bonds6

About 1-O-benzyl 4-O-ethyl (2S)-2-amino-2-methylbutanedioate

1-O-benzyl 4-O-ethyl (2S)-2-amino-2-methylbutanedioate (PubChem CID 101047093) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 1-O-benzyl 4-O-ethyl (2S)-2-amino-2-methylbutanedioate.

Molecular Properties

Compound Name1-O-benzyl 4-O-ethyl (2S)-2-amino-2-methylbutanedioate
PubChem CID101047093
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name1-O-benzyl 4-O-ethyl (2S)-2-amino-2-methylbutanedioate
SMILESCCOC(=O)C[C@](C)(N)C(=O)OCc1ccccc1
InChIInChI=1S/C14H19NO4/c1-3-18-12(16)9-14(2,15)13(17)19-10-11-7-5-4-6-8-11/h4-8H,3,9-10,15H2,1-2H3/t14-/m0/s1
InChIKeySPLKQKUOPVWZAI-AWEZNQCLSA-N
XLogP1.40
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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

benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
benzyl 2-amino-2-methylpentanoate
CID 61276990
tribenzyl 2-aminopropane-1,2,3-tricarboxylate
CID 44511346
benzyl 2-amino-2-phenylpropanoate
CID 54322564
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
3-O-benzyl 1-O-ethyl 2,2-dipropylpropanedioate
CID 175178749
benzyl 3,3-dimethoxybutanoate
CID 134185532
benzyl 4-amino-2,2,4-trimethyl-3-oxohexanoate
CID 170127579
ethyl 2-hydroxy-2-phenylmethoxypropanoate
CID 18454908
3-O-benzyl 1-O-ethyl 2,2-dibutylpropanedioate
CID 174832526
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate
CID 130210104

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-ethyl (2S)-2-amino-2-methylbutanedioate?
The IUPAC name of 1-O-benzyl 4-O-ethyl (2S)-2-amino-2-methylbutanedioate (CID 101047093) is 1-O-benzyl 4-O-ethyl (2S)-2-amino-2-methylbutanedioate.
What is the SMILES notation for 1-O-benzyl 4-O-ethyl (2S)-2-amino-2-methylbutanedioate?
The canonical SMILES for 1-O-benzyl 4-O-ethyl (2S)-2-amino-2-methylbutanedioate is CCOC(=O)C[C@](C)(N)C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 4-O-ethyl (2S)-2-amino-2-methylbutanedioate?
The InChIKey is SPLKQKUOPVWZAI-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H19NO4/c1-3-18-12(16)9-14(2,15)13(17)19-10-11-7-5-4-6-8-11/h4-8H,3,9-10,15H2,1-2H3/t14-/m0/s1.
What are the key properties of 1-O-benzyl 4-O-ethyl (2S)-2-amino-2-methylbutanedioate?
1-O-benzyl 4-O-ethyl (2S)-2-amino-2-methylbutanedioate has a molecular weight of 265.31 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-ethyl (2S)-2-amino-2-methylbutanedioate is sourced from PubChem (CID 101047093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).