N-(tert-Butoxycarbonyl)-4-nitro-L-phenylalanine

C14H18N2O6CAS 33305-77-0310.31 g/mol

Open in Covalent MOL file
OONHN+OO−OHO
Carboxylic acidNitro

Properties

Molecular formula
C14H18N2O6
Molar mass
310.31 g/mol
Exact mass
310.1165 Da
Melting point
105–107 °C
logP
2.32Crippen estimate
Polar surface area
122.3 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
5
Stereocentres
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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
33305-77-0
SMILES
CC(C)(C)OC(O)=N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIKey
XBQADBXCNQPHHY-NSHDSACASA-N
InChI
InChI=1S/C14H18N2O6/c1-14(2,3)22-13(19)15-11(12(17)18)8-9-4-6-10(7-5-9)16(20)21/h4-7,11H,8H2,1-3H3,(H,15,19)(H,17,18)/t11-/m0/s1

Weigh it out

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

Names and synonyms

11 names
  • L-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-4-nitro-
  • Alanine, N-carboxy-3-(p-nitrophenyl)-, N-tert-butyl ester, L-
  • N-[(1,1-Dimethylethoxy)carbonyl]-4-nitro-L-phenylalanine
  • N-tert-Butoxycarbonyl-p-nitro-L-phenylalanine
  • N-(tert-Butyloxycarbonyl)-p-nitro-L-phenylalanine
  • N-Boc-p-nitro-L-phenylalanine
  • (2S)-2-[(tert-Butoxycarbonyl)amino]-3-(4-nitrophenyl)propanoic acid
  • (2S)-2-[(tert-Butoxycarbonyl)amino]-3-(4-nitrophenyl)propionic acid
  • 2-(S)-[(tert-Butoxycarbonyl)amino]-3-(4-nitrophenyl)propionic acid
  • (S)-2-[(tert-Butoxycarbonyl)amino]-3-(4-nitrophenyl)propionic acid
  • (S)-2-(tert-Butoxycarbonylamino)-3-(4-nitrophenyl)propanoic acid

Work with N-(tert-Butoxycarbonyl)-4-nitro-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-4-nitrophe61280-75-9Enantiomer

Similar compounds

N-[(1,1-Dimethylethoxy)carbonyl]-4-nitro-L-phenylalanine ethyl ester67630-00-674 % similar Boc-L-tyrosine3978-80-171 % similar N-[(1,1-Dimethylethoxy)carbonyl]-4-methyl-D-phenylalanine80102-27-869 % similar Boc-L-phenylalanine13734-34-469 % similar N-tert-Butoxycarbonyl-D-phenylalanine18942-49-969 % similar N-(tert-Butoxycarbonyl)-L-phenylalanine p-nitrophenyl ester7535-56-068 % similar 4-Amino-N-[(1,1-dimethylethoxy)carbonyl]-D-phenylalanine164332-89-268 % similar N-Boc-4-chloro-D-phenylalanine57292-44-168 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Boc-L-3-nitrophenylalanine131980-29-5 2-[1.1-Dimethyl ethyl ethoxy carbonyl]amino-3-nitro benzoic acid ethyl ester136285-65-9 Boc-3-Nitro-D-phenylalanine158741-21-0 Boc-L-2-nitrophenylalanine185146-84-3 Boc-ala-ONp2483-49-0 Boc-2-nitro-D-phenylalanine478183-69-6

Elsewhere

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