N-(Benzyloxycarbonyl)-β-alanine

C11H13NO4CAS 2304-94-1223.23 g/mol

Open in Covalent MOL file
OHONHOO
Carboxylic acid

Properties

Molecular formula
C11H13NO4
Molar mass
223.23 g/mol
Exact mass
223.0845 Da
Melting point
106 °C
logP
1.59Crippen estimate
Polar surface area
79.1 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
5

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, P501

Identifiers

CAS number
2304-94-1
SMILES
O=C(O)CCN=C(O)OCc1ccccc1
InChIKey
GEVGRLPYQJTKKS-UHFFFAOYSA-N
InChI
InChI=1S/C11H13NO4/c13-10(14)6-7-12-11(15)16-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,15)(H,13,14)

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Names and synonyms

15 names · show all
  • β-Alanine, N-[(phenylmethoxy)carbonyl]-
  • β-Alanine, N-carboxy-, N-benzyl ester
  • N-[(Phenylmethoxy)carbonyl]-β-alanine
  • Carbobenzoxy-β-alanine
  • N-Carbobenzoxy-β-alanine
  • N-Carbobenzyloxy-β-alanine
  • N-CBZ-β-alanine
  • 3-(Benzyloxycarbonylamino)propionic acid
  • NSC 17161
  • NSC 28943
  • NSC 657842
  • 3-(Benzyloxycarbonylamino)propanoic acid
  • 3-[N-(Benzyloxycarbonyl)amino]propionic acid
  • N-Carbobenzoyl-β-alanine
  • N-Benzyloxycarbonyl-beta-alanine

Work with N-(Benzyloxycarbonyl)-β-alanine

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

4-(Benzyloxycarbonylamino)butyric acid5105-78-284 % similar N-(Benzyloxycarbonyl)-6-aminohexanoic acid1947-00-880 % similar Benzyloxycarbonylglycine1138-80-374 % similar N-(Benzyloxycarbonyl)-L-glutamic acid1155-62-063 % similar (S)-2-Hydroxy-4-(((phenylmethoxy)carbonyl)amino)butyric acid40371-50-459 % similar 16-(Benzyloxy)-16-oxohexadecanoic acid146004-98-056 % similar Benzyloxycarbonyl-L-aspartic acid1152-61-055 % similar N5-[(Phenylmethoxy)carbonyl]-L-ornithine3304-51-655 % 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 H-D-Asp(obzl)-oh13188-89-1 Diethyl 2,6-pyridinedicarboxylate15658-60-3 4-(Phenylmethyl) hydrogen L-aspartate2177-63-1 Bendiocarb22781-23-3 N-Cbz-D-alanine26607-51-2

Elsewhere

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