chempirical

4-Benzoyl-N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanine

C21H23NO5CAS 104504-43-0369.42 g/mol

Open in Covalent MOL file
OONHOOHO
Carboxylic acidKetone

Properties

Molecular formula
C21H23NO5
Molar mass
369.42 g/mol
Exact mass
369.1576 Da
logP
3.64Crippen estimate
Polar surface area
96.2 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
6
Stereocentres
Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
104504-43-0
SMILES
CC(C)(C)OC(O)=N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)O
InChIKey
HIQJNYPOWPXYIC-KRWDZBQOSA-N
InChI
InChI=1S/C21H23NO5/c1-21(2,3)27-20(26)22-17(19(24)25)13-14-9-11-16(12-10-14)18(23)15-7-5-4-6-8-15/h4-12,17H,13H2,1-3H3,(H,22,26)(H,24,25)/t17-/m0/s1

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Names and synonyms

2 names
  • L-Phenylalanine, 4-benzoyl-N-[(1,1-dimethylethoxy)carbonyl]-
  • Boc-4-benzoyl-L-phenylalanine

Work with 4-Benzoyl-N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanine

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.

Boc-D-bpa-oh117666-94-1Enantiomer

Similar compounds

Boc-L-phenylalanine13734-34-481 % similar N-tert-Butoxycarbonyl-D-phenylalanine18942-49-981 % similar N-[(1,1-Dimethylethoxy)carbonyl]-L-phenylalanyl-L-phenylalanine13122-90-273 % similar Boc-L-tyrosine3978-80-172 % similar 4-Cyano-N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanine131724-45-371 % similar O-Benzyl-N-((tert-butoxy)carbonyl)-L-tyrosine2130-96-371 % similar N-[(1,1-Dimethylethoxy)carbonyl]-4-methyl-D-phenylalanine80102-27-871 % similar 4-Amino-N-[(1,1-dimethylethoxy)carbonyl]-D-phenylalanine164332-89-269 % similar

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

Same formula

Allocryptopine485-91-6

Elsewhere

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