chempirical

N-tert-Butoxycarbonyl-L-aspartic acid β-benzyl ester

C16H21NO6CAS 7536-58-5323.35 g/mol

Open in Covalent MOL file
OONHOOOOH
Carboxylic acidEster

Properties

Molecular formula
C16H21NO6
Molar mass
323.35 g/mol
Exact mass
323.1369 Da
Melting point
98–101 °C
logP
2.30Crippen estimate
Polar surface area
105.4 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
6
Stereocentres
Sin SMILES atom order

Hazards

Not classified as hazardous under GHS by 3 ECHA notifiers. Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
7536-58-5
SMILES
CC(C)(C)OC(O)=N[C@@H](CC(=O)OCc1ccccc1)C(=O)O
InChIKey
SOHLZANWVLCPHK-LBPRGKRZSA-N
InChI
InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20)/t12-/m0/s1

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Names and synonyms

15 names · show all
  • L-Aspartic acid, N-[(1,1-dimethylethoxy)carbonyl]-, 4-(phenylmethyl) ester
  • Aspartic acid, N-carboxy-, 4-benzyl N-tert-butyl ester, L-
  • N-(tert-Butyloxycarbonyl)-β-benzyl-L-aspartic acid
  • N-(tert-Butyloxycarbonyl)-L-aspartic acid β-benzyl ester
  • N-tert-Butoxycarbonyl-L-aspartic acid 4-benzyl ester
  • N-(tert-Butoxycarbonyl)aspartic acid β-benzyl ester
  • β-Benzyl N-tert-butoxycarbonylaspartate
  • (S)-2-tert-Butoxycarbonylaminosuccinic acid 4-benzyl ester
  • N-[(1,1-Dimethylethoxy)carbonyl]-L-aspartic acid 4-(phenylmethyl) ester
  • (2S)-4-(Benzyloxy)-2-[(tert-butoxycarbonyl)amino]-4-oxobutanoic acid
  • N-Tert.-Butoxycarbonyl-L-aspartic acid 4-phenylmethyl ester
  • (S)-4-(Benzyloxy)-2-[(tert-butoxycarbonyl)amino]-4-oxobutanoic acid
  • Boc-L-asp(OBn)-OH
  • (2S)-2-[(2-Methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid
  • N-tert-Butoxycarbonyl-L-aspartic acid beta-benzyl ester

Work with N-tert-Butoxycarbonyl-L-aspartic acid β-benzyl 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.

Boc-D-aspartic acid 4-benzyl ester51186-58-4Enantiomer

Similar compounds

5-(Phenylmethyl) hydrogen N-[(1,1-dimethylethoxy)carbonyl]-L-glutamate13574-13-582 % similar 4-(Phenylmethyl) hydrogen N-((phenylmethoxy)carbonyl)-L-aspartate3479-47-877 % similar N-Carbobenzoxy-L-aspartic acid β-tert-butyl ester dicyclohexylamine salt (1:1)23632-70-472 % similar 5-tert-Butyl N-((phenylmethoxy)carbonyl)-L-glutamate3886-08-672 % similar N2-[(1,1-Dimethylethoxy)carbonyl]-N5-[(phenylmethoxy)carbonyl]-D-ornithine16937-92-171 % similar N2-[(1,1-Dimethylethoxy)carbonyl]-N5-[(phenylmethoxy)carbonyl]-L-ornithine2480-93-571 % similar N-tert-Butoxycarbonyl-O-benzylserine23680-31-171 % similar N2-[(1,1-Dimethylethoxy)carbonyl]-N6-[(phenylmethoxy)carbonyl]-L-lysine2389-45-970 % similar

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

Same formula

(3S)-4-(Benzyloxy)-3-(((tert-butoxy)carbonyl)amino)-4-oxobutanoic acid30925-18-9 4-(1,1-Dimethylethyl) hydrogen N-[(phenylmethoxy)carbonyl]-L-aspartate5545-52-8 Z-D-Asp(OtBu)-OH71449-08-6

Elsewhere

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