(3S)-4-(Benzyloxy)-3-(((tert-butoxy)carbonyl)amino)-4-oxobutanoic acid

C₁₆H₂₁NO₆CAS 30925-18-9323.34 g/mol

Open in Covalent MOL file

Carboxylic acid Ester

Properties

Molecular formula: C₁₆H₂₁NO₆
Molar mass: 323.34 g/mol
Exact mass: 323.1369 Da
logP: 2.30Crippen estimate
Polar surface area: 105.4 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 6
Stereocentres: Sin SMILES atom order

Hazards

Warning

H315 Causes skin irritation33.3% of notifiers
H319 Causes serious eye irritation33.3% of notifiers
H335 May cause respiratory irritation33.3% of notifiers

Aggregated from 3 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

30925-18-9

SMILES

CC(C)(C)OC(O)=N[C@@H](CC(=O)O)C(=O)OCc1ccccc1

InChIKey

LDRWTKQWSXGSTM-LBPRGKRZSA-N

InChI

InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(9-13(18)19)14(20)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,18,19)/t12-/m0/s1

Weigh it out

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

Names and synonyms

8 names

N-(tert-Butoxycarbonyl)aspartic acid benzyl ester
L-Aspartic acid, N-[(1,1-dimethylethoxy)carbonyl]-, 1-(phenylmethyl) ester
α-Benzyl N-(tert-butoxycarbonyl)-L-aspartate
N-tert-Butoxycarbonyl-L-aspartic acid α-benzyl ester
N-(tert-Butoxycarbonyl)aspartic acid 1-benzyl ester
(S)-2-(tert-Butoxycarbonylamino)succinic acid benzyl ester
(S)-4-(Benzyloxy)-3-[(tertbutoxycarbonyl)amino]-4-oxobutanoic acid
(3S)-3-[(2-Methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid

Work with (3S)-4-(Benzyloxy)-3-(((tert-butoxy)carbonyl)amino)-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

1-(Phenylmethyl) hydrogen N-((1,1-dimethylethoxy)carbonyl)-L-glutamate30924-93-781 % similar (3R)-3-(((tert-Butoxy)carbonyl)amino)-4-phenylbutanoic acid101555-61-764 % similar (betaR)-beta-(((1,1-Dimethylethoxy)carbonyl)amino)benzenepentanoic acid218608-83-463 % similar (S)-3-((tert-Butoxycarbonyl)amino)-5-phenylpentanoic acid218608-84-563 % similar Benzenebutanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-γ-phenyl-, (S)-190190-50-261 % similar Benzyloxycarbonyl-L-aspartic acid1152-61-060 % similar β-[[(1,1-Dimethylethoxy)carbonyl]amino]benzenepropanoic acid14676-01-860 % similar 5-(Phenylmethyl) hydrogen N-[(1,1-dimethylethoxy)carbonyl]-L-glutamate13574-13-560 % similar

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

Same formula

Boc-D-aspartic acid 4-benzyl ester51186-58-4 4-(1,1-Dimethylethyl) hydrogen N-[(phenylmethoxy)carbonyl]-L-aspartate5545-52-8 Z-D-Asp(OtBu)-OH71449-08-6 N-tert-Butoxycarbonyl-L-aspartic acid β-benzyl ester7536-58-5

Elsewhere

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