Boc-L-aspartic acid 4-tert-butyl ester

C₁₃H₂₃NO₆CAS 1676-90-0289.33 g/mol

Open in Covalent MOL file

Carbamate Carboxylic acid Ester

Properties

Molecular formula: C₁₃H₂₃NO₆
Molar mass: 289.33 g/mol
Exact mass: 289.1525 Da
logP: 1.70Crippen estimate
Polar surface area: 101.9 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 4
Stereocentres: Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

1676-90-0

SMILES

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

InChIKey

PHJDCONJXLIIPW-QMMMGPOBSA-N

InChI

InChI=1S/C13H23NO6/c1-12(2,3)19-9(15)7-8(10(16)17)14-11(18)20-13(4,5)6/h8H,7H2,1-6H3,(H,14,18)(H,16,17)/t8-/m0/s1

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Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

Boc-asp(OtBu)-OH

Work with Boc-L-aspartic acid 4-tert-butyl ester

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

L-Aspartic acid, N-[(1,1-dimethylethoxy)carbonyl]-, 4-(1,1-dimethylethyl) ester, compd. with N-cyclohexylcyclohexanamine (1:1)1913-12-8Salt Boc-D-asp(otbu)-oh dcha200334-95-8Salt, enantiomer

Similar compounds

Boc-L-aspartic acid 4-methyl ester59768-74-082 % similar Boc-D-glu(otbu)-oh104719-63-377 % similar Boc-D-aspartic acid62396-48-974 % similar Boc-asp(ochx)-oh73821-95-172 % similar (S)-2-Acetamido-4-(tert-butoxy)-4-oxobutanoic acid117833-18-872 % similar Boc-D-asparagine75647-01-772 % similar Boc-D-abu-oh45121-22-071 % similar (R)-2-((tert-Butoxycarbonyl)amino)-4,4-dimethylpentanoic acid112695-98-469 % similar

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

Same formula

Boc-asp-otbu34582-32-6 (R)-4-(tert-Butoxy)-3-((tert-butoxycarbonyl)amino)-4-oxobutanoic acid77004-75-2

Elsewhere

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