N-[(1,1-Dimethylethoxy)carbonyl]-L-phenylalanyl-L-phenylalanine

C23H28N2O5CAS 13122-90-2412.49 g/mol

Open in Covalent MOL file
OOHNOHNOOH
Carboxylic acid

Properties

Molecular formula
C23H28N2O5
Molar mass
412.49 g/mol
Exact mass
412.1998 Da
Melting point
72–75 °C
logP
3.98Crippen estimate
Polar surface area
111.7 Ų
H-bond donors / acceptors
3 / 4
Rotatable bonds
8
Stereocentres
S, Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from the 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
13122-90-2
SMILES
CC(C)(C)OC(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](Cc1ccccc1)C(=O)O
InChIKey
NNOBHAOOLCEJBL-OALUTQOASA-N
InChI
InChI=1S/C23H28N2O5/c1-23(2,3)30-22(29)25-18(14-16-10-6-4-7-11-16)20(26)24-19(21(27)28)15-17-12-8-5-9-13-17/h4-13,18-19H,14-15H2,1-3H3,(H,24,26)(H,25,29)(H,27,28)/t18-,19-/m0/s1

Weigh it out

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

Names and synonyms

7 names
  • L-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanyl-
  • Alanine, N-(N-carboxy-3-phenyl-L-alanyl)-3-phenyl-, N-tert-butyl ester, L-
  • L-Phenylalanine, N-[N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanyl]-
  • N-tert-Butoxycarbonyl-L-phenylalanyl-L-phenylalanine
  • 6: PN: WO2005025623 PAGE: 44 claimed protein
  • Boc-L-phe-L-phe-OH
  • (S)-2-((S)-2-((tert-Butoxycarbonyl)amino)-3-phenylpropanamido)-3-phenylpropanoic acid

Work with N-[(1,1-Dimethylethoxy)carbonyl]-L-phenylalanyl-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

Similar compounds

Boc-L-phenylalanine13734-34-489 % similar N-tert-Butoxycarbonyl-D-phenylalanine18942-49-989 % similar O-Benzyl-N-((tert-butoxy)carbonyl)-L-tyrosine2130-96-374 % similar 4-Benzoyl-N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanine104504-43-073 % similar Boc-L-tyrosine3978-80-171 % similar 4-Cyano-N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanine131724-45-371 % similar N-[(1,1-Dimethylethoxy)carbonyl]-4-methyl-D-phenylalanine80102-27-870 % 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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook