4-(Phenylmethyl) hydrogen L-aspartate

C11H13NO4CAS 2177-63-1223.23 g/mol

Open in Covalent MOL file
H2NOOOHO
Carboxylic acidEsterPrimary amine

Properties

Molecular formula
C11H13NO4
Molar mass
223.23 g/mol
Exact mass
223.0845 Da
Melting point
111 °C
logP
0.53Crippen estimate
Polar surface area
89.6 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
5
Stereocentres
Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

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
2177-63-1
SMILES
N[C@@H](CC(=O)OCc1ccccc1)C(=O)O
InChIKey
VGALFAWDSNRXJK-VIFPVBQESA-N
InChI
InChI=1S/C11H13NO4/c12-9(11(14)15)6-10(13)16-7-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,14,15)/t9-/m0/s1

Weigh it out

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Names and synonyms

13 names · show all
  • L-Aspartic acid, 4-(phenylmethyl) ester
  • Aspartic acid, 4-benzyl ester, L-
  • Benzyl aspartate
  • L-Aspartic acid 4-benzyl ester
  • β-Benzyl aspartate
  • Aspartic acid β-benzyl ester
  • β-Benzyl L-aspartate
  • 4-Benzyl L-aspartate
  • L-Aspartic acid β-benzyl ester
  • L-Aspartic acid 4-O-benzyl ester
  • NSC 524167
  • (2S)-2-Amino-4-(benzyloxy)-4-oxobutanoic acid
  • (2S)-2-Amino-4-oxo-4-phenylmethoxybutanoic acid

Work with 4-(Phenylmethyl) hydrogen 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.

H-D-Asp(obzl)-oh13188-89-1Enantiomer

Similar compounds

γ-Benzyl L-glutamate1676-73-976 % similar 5-(Phenylmethyl) hydrogen D-glutamate2578-33-876 % similar O-(Phenylmethyl)-D-serine10433-52-063 % similar O-Benzyl-L-serine4726-96-963 % similar O-(Phenylmethyl)serine5445-44-363 % similar S-Cbz-L-cysteine1625-72-562 % similar 4-(Phenylmethyl) hydrogen N-((phenylmethoxy)carbonyl)-L-aspartate3479-47-861 % similar Benzyl isovalerate103-38-860 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

N-Carbobenzyloxyalanine1142-20-7 N-Benzyloxycarbonylglycine methyl ester1212-53-9 1,2-Dimethoxy-4-(2-nitro-1-propen-1-yl)benzene122-47-4 Diethyl 2,6-pyridinedicarboxylate15658-60-3 Bendiocarb22781-23-3 N-(Benzyloxycarbonyl)-β-alanine2304-94-1 N-Cbz-D-alanine26607-51-2

Elsewhere

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