chempirical

4-(1,1-Dimethylethyl) hydrogen N-[(phenylmethoxy)carbonyl]-L-aspartate

C16H21NO6CAS 5545-52-8323.35 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
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

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
5545-52-8
SMILES
CC(C)(C)OC(=O)C[C@H](N=C(O)OCc1ccccc1)C(=O)O
InChIKey
HLSLRFBLVZUVIE-LBPRGKRZSA-N
InChI
InChI=1S/C16H21NO6/c1-16(2,3)23-13(18)9-12(14(19)20)17-15(21)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

Weigh it out

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

Names and synonyms

7 names
  • L-Aspartic acid, N-[(phenylmethoxy)carbonyl]-, 4-(1,1-dimethylethyl) ester
  • Aspartic acid, N-carboxy-, N-benzyl 4-tert-butyl ester, L-
  • N-(Benzyloxycarbonyl)-L-aspartic acid β-tert-butyl ester
  • N-(Benzyloxycarbonyl)aspartic acid β-tert-butyl ester
  • N-Benzyloxycarbonyl-L-aspartic acid 4-tert-butyl ester
  • (2S)-4-[(2-Methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
  • 4-tert-Butyl hydrogen N-((phenylmethoxy)carbonyl)-L-aspartate

Work with 4-(1,1-Dimethylethyl) hydrogen N-[(phenylmethoxy)carbonyl]-L-aspartate

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.

Z-D-Asp(OtBu)-OH71449-08-6Enantiomer N-Carbobenzoxy-L-aspartic acid β-tert-butyl ester dicyclohexylamine salt (1:1)23632-70-4Salt

Similar compounds

5-tert-Butyl N-((phenylmethoxy)carbonyl)-L-glutamate3886-08-682 % similar 4-(Phenylmethyl) hydrogen N-((phenylmethoxy)carbonyl)-L-aspartate3479-47-877 % similar 5-(Phenylmethyl) hydrogen N-[(1,1-dimethylethoxy)carbonyl]-L-glutamate13574-13-572 % similar O-(1,1-Dimethylethyl)-N-[(phenylmethoxy)carbonyl]-L-serine1676-75-171 % similar N6-[(1,1-Dimethylethoxy)carbonyl]-N2-[(phenylmethoxy)carbonyl]-L-lysine2389-60-870 % similar N2-[(1,1-Dimethylethoxy)carbonyl]-N5-[(phenylmethoxy)carbonyl]-D-ornithine16937-92-168 % similar N2-[(1,1-Dimethylethoxy)carbonyl]-N5-[(phenylmethoxy)carbonyl]-L-ornithine2480-93-568 % similar Fmoc-L-asp(OtBu)-OH71989-14-568 % 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 Boc-D-aspartic acid 4-benzyl ester51186-58-4 N-tert-Butoxycarbonyl-L-aspartic acid β-benzyl ester7536-58-5

Elsewhere

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