[(2R)-1-amino-1-oxobutan-2-yl] 2-ethylbenzoate

C13H17NO3 — CID 140582334

IUPAC[(2R)-1-amino-1-oxobutan-2-yl] 2-ethylbenzoate
SMILESCCc1ccccc1C(=O)O[C@H](CC)C(N)=O
InChIInChI=1S/C13H17NO3/c1-3-9-7-5-6-8-10(9)13(16)17-11(4-2)12(14)15/h5-8,11H,3-4H2,1-2H3,(H2,14,15)/t11-/m1/s1
InChIKeyMLYPQIISOLVROP-LLVKDONJSA-N
MW235.28 g/mol
LogP1.67
Rot. Bonds5

About [(2R)-1-amino-1-oxobutan-2-yl] 2-ethylbenzoate

[(2R)-1-amino-1-oxobutan-2-yl] 2-ethylbenzoate (PubChem CID 140582334) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is [(2R)-1-amino-1-oxobutan-2-yl] 2-ethylbenzoate.

Molecular Properties

Compound Name[(2R)-1-amino-1-oxobutan-2-yl] 2-ethylbenzoate
PubChem CID140582334
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name[(2R)-1-amino-1-oxobutan-2-yl] 2-ethylbenzoate
SMILESCCc1ccccc1C(=O)O[C@H](CC)C(N)=O
InChIInChI=1S/C13H17NO3/c1-3-9-7-5-6-8-10(9)13(16)17-11(4-2)12(14)15/h5-8,11H,3-4H2,1-2H3,(H2,14,15)/t11-/m1/s1
InChIKeyMLYPQIISOLVROP-LLVKDONJSA-N
XLogP1.67
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-ethylbenzoyl) 2-ethylbenzoate
CID 15761038
2-methylbutyl 2-ethylbenzoate
CID 175585284
1,3-diethoxypropan-2-yl 2-ethylbenzoate
CID 141430139
2-[2-(2-ethylbenzoyl)oxypropoxy]propyl 2-ethylbenzoate
CID 23024581
acetic acid;ethyl 2-ethylbenzoate
CID 162337312
2-(1-amino-1-oxobutan-2-yl)oxybenzamide
CID 62899921
propan-2-yl 2-ethylbenzenecarboperoxoate
CID 90357464
2-acetyloxyethyl 2-ethylbenzoate
CID 91495650
[(2S)-1-amino-1-oxopropan-2-yl] 2-benzylbenzoate
CID 7382431
[(2S)-1-amino-1-oxopropan-2-yl] 2-(2-phenylethyl)benzoate
CID 2118279
[1-amino-4-(methylamino)-1,4-dioxobutan-2-yl] 2-hydroxybenzoate
CID 19981544
1-hexoxyethyl 2-ethylbenzoate
CID 121375698

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-amino-1-oxobutan-2-yl] 2-ethylbenzoate?
The IUPAC name of [(2R)-1-amino-1-oxobutan-2-yl] 2-ethylbenzoate (CID 140582334) is [(2R)-1-amino-1-oxobutan-2-yl] 2-ethylbenzoate.
What is the SMILES notation for [(2R)-1-amino-1-oxobutan-2-yl] 2-ethylbenzoate?
The canonical SMILES for [(2R)-1-amino-1-oxobutan-2-yl] 2-ethylbenzoate is CCc1ccccc1C(=O)O[C@H](CC)C(N)=O.
What is the InChIKey of [(2R)-1-amino-1-oxobutan-2-yl] 2-ethylbenzoate?
The InChIKey is MLYPQIISOLVROP-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-9-7-5-6-8-10(9)13(16)17-11(4-2)12(14)15/h5-8,11H,3-4H2,1-2H3,(H2,14,15)/t11-/m1/s1.
What are the key properties of [(2R)-1-amino-1-oxobutan-2-yl] 2-ethylbenzoate?
[(2R)-1-amino-1-oxobutan-2-yl] 2-ethylbenzoate has a molecular weight of 235.28 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-amino-1-oxobutan-2-yl] 2-ethylbenzoate is sourced from PubChem (CID 140582334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).