chempirical

N-[(Phenylmethoxy)carbonyl]-L-phenylalanine 4-nitrophenyl ester

C23H20N2O6CAS 2578-84-9420.42 g/mol

Open in Covalent MOL file
OON+OO−NHOO
EsterNitro

Properties

Molecular formula
C23H20N2O6
Molar mass
420.42 g/mol
Exact mass
420.1321 Da
Melting point
126–126.5 °C
logP
4.24Crippen estimate
Polar surface area
111.3 Ų
H-bond donors / acceptors
1 / 6
Rotatable bonds
8
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
2578-84-9
SMILES
O=C(Oc1ccc([N+](=O)[O-])cc1)[C@H](Cc1ccccc1)N=C(O)OCc1ccccc1
InChIKey
TVENQUPLPBPLGU-NRFANRHFSA-N
InChI
InChI=1S/C23H20N2O6/c26-22(31-20-13-11-19(12-14-20)25(28)29)21(15-17-7-3-1-4-8-17)24-23(27)30-16-18-9-5-2-6-10-18/h1-14,21H,15-16H2,(H,24,27)/t21-/m0/s1

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Names and synonyms

11 names
  • L-Phenylalanine, N-[(phenylmethoxy)carbonyl]-, 4-nitrophenyl ester
  • Alanine, N-carboxy-3-phenyl-, N-benzyl p-nitrophenyl ester, L-
  • p-Nitrophenyl N-carbobenzoxy-L-phenylalaninate
  • p-Nitrophenyl N-(benzyloxycarbonyl)-L-2-amino-3-phenylpropionate
  • N-(Benzyloxycarbonyl)-L-phenylalanine p-nitrophenyl ester
  • N-Carbobenzoxy-L-phenylalanine p-nitrophenyl ester
  • N-(Carbobenzoxy)phenylalanine p-nitrophenyl ester
  • N-α-Carbobenzoxy-L-phenylalanine p-nitrophenyl ester
  • N-(Benzyloxycarbonyl)phenylalanine 4-nitrophenyl ester
  • N-(Benzyloxycarbonyl)phenylalanine p-nitrophenyl ester
  • (4-Nitrophenyl) (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

Work with N-[(Phenylmethoxy)carbonyl]-L-phenylalanine 4-nitrophenyl ester

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

N-[(Phenylmethoxy)carbonyl]-L-tyrosine 4-nitrophenyl ester3556-56-789 % similar N-[(Phenylmethoxy)carbonyl]-L-leucine 4-nitrophenyl ester1738-87-080 % similar N-(tert-Butoxycarbonyl)-L-phenylalanine P-nitrophenyl ester7535-56-075 % similar N-[(Phenylmethoxy)carbonyl]glycine 4-nitrophenyl ester1738-86-963 % similar Benzyl 4-nitrophenyl carbonate13795-24-957 % similar 2-(4-Nitrophenyl) 1-(phenylmethyl) (2S)-1,2-pyrrolidinedicarboxylate3304-59-456 % similar Benzyloxycarbonyl-L-phenylalanine1161-13-355 % similar N-(Benzyloxycarbonyl)-D-phenylalanine2448-45-555 % similar

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

Elsewhere

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