(S)-2-Acetamido-4-(tert-butoxy)-4-oxobutanoic acid

C₁₀H₁₇NO₅CAS 117833-18-8231.25 g/mol

Open in Covalent MOL file

Amide Carboxylic acid Ester

Properties

Molecular formula: C₁₀H₁₇NO₅
Molar mass: 231.25 g/mol
Exact mass: 231.1107 Da
logP: 0.31Crippen estimate
Polar surface area: 92.7 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 4
Stereocentres: Sin SMILES atom order

Identifiers

CAS number

117833-18-8

SMILES

CC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)O

InChIKey

NKNPTCBHHPHSEA-ZETCQYMHSA-N

InChI

InChI=1S/C10H17NO5/c1-6(12)11-7(9(14)15)5-8(13)16-10(2,3)4/h7H,5H2,1-4H3,(H,11,12)(H,14,15)/t7-/m0/s1

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Names and synonyms

1 names

Ac-asp(otbu)-oh

Work with (S)-2-Acetamido-4-(tert-butoxy)-4-oxobutanoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-(1,1-Dimethylethyl) hydrogen L-aspartate3057-74-756 % similar Boc-D-glu(otbu)-oh104719-63-356 % similar Fmoc-D-aspartic acid beta-tert-butyl ester112883-39-352 % similar (R)-2-((tert-Butoxycarbonyl)amino)-4,4-dimethylpentanoic acid112695-98-449 % similar Boc-D-lys-oh106719-44-247 % similar 5-(1,1-Dimethylethyl) hydrogen L-glutamate2419-56-947 % similar Boc-asp(ofm)-oh117014-32-146 % similar Boc-beta-cyclohexyl-D-alanine monohydrate127095-92-545 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

N-Boc-cis-4-hydroxy-D-proline135042-12-5 1-(1,1-Dimethylethyl) (2S,4R)-4-hydroxy-1,2-pyrrolidinedicarboxylate13726-69-7 4-(tert-Butoxycarbonyl)morpholine-3-carboxylic acid212650-43-6

Elsewhere

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