chempirical

Benzyloxycarbonyl-L-aspartic acid

C12H13NO6CAS 1152-61-0267.24 g/mol

Open in Covalent MOL file
OHONHOOOOH
Carboxylic acid

Properties

Molecular formula
C12H13NO6
Molar mass
267.24 g/mol
Exact mass
267.0743 Da
Melting point
116 °C
logP
1.05Crippen estimate
Polar surface area
116.4 Ų
H-bond donors / acceptors
3 / 4
Rotatable bonds
6
Stereocentres
Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 41 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
1152-61-0
SMILES
O=C(O)C[C@H](N=C(O)OCc1ccccc1)C(=O)O
InChIKey
XYXYXSKSTZAEJW-VIFPVBQESA-N
InChI
InChI=1S/C12H13NO6/c14-10(15)6-9(11(16)17)13-12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,18)(H,14,15)(H,16,17)/t9-/m0/s1

Weigh it out

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

Names and synonyms

15 names · show all
  • L-Aspartic acid, N-[(phenylmethoxy)carbonyl]-
  • Aspartic acid, N-carboxy-, N-benzyl ester, L-
  • Aspartic acid, N-carboxy-, N-benzyl ester
  • N-[(Phenylmethoxy)carbonyl]-L-aspartic acid
  • Carbobenzoxy-L-aspartic acid
  • N-(Benzyloxycarbonyl)-L-aspartic acid
  • N-Carbobenzoxy-L-aspartic acid
  • N-Benzyloxylcarbonyl-L-aspartic acid
  • Cbz-asp-OH
  • N-Carbobenzyloxy-L-aspartic acid
  • NSC 88479
  • NSC 9972
  • (2S)-2-(Phenylmethoxycarbonylamino)butanedioic acid
  • (2S)-2-[[(Benzyloxy)carbonyl]amino]butanedioic acid
  • N-(Benzyloxycarbonyl)aspartic acid

Work with Benzyloxycarbonyl-L-aspartic 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

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.

(2R)-2-(((Benzyloxy)carbonyl)amino)butanedioic acid78663-07-7Enantiomer N-Carbobenzoxy-dl-aspartic acid4515-21-3Stereo not defined

Similar compounds

N-(Benzyloxycarbonyl)-L-glutamic acid1155-62-078 % similar 4-(Phenylmethyl) hydrogen N-((phenylmethoxy)carbonyl)-L-aspartate3479-47-877 % similar Benzyloxycarbonyl-L-phenylalanine1161-13-374 % similar N-(Benzyloxycarbonyl)-D-phenylalanine2448-45-574 % similar N-(Benzyloxycarbonyl)-dl-phenylalanine3588-57-674 % similar N2-[(Phenylmethoxy)carbonyl]-L-asparagine2304-96-374 % similar N-(Benzyloxycarbonyl)-L-serine1145-80-873 % similar N-Benzyloxycarbonyl-DL-serine2768-56-173 % similar

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

Same formula

1,3-Diethyl 5-nitro-1,3-benzenedicarboxylate10560-13-1

Elsewhere

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