chempirical

(S)-3-((tert-Butoxycarbonyl)amino)-4-(4-nitrophenyl)butanoic acid

C15H20N2O6CAS 127106-71-2324.33 g/mol

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

Properties

Molecular formula
C15H20N2O6
Molar mass
324.33 g/mol
Exact mass
324.1321 Da
logP
2.51Crippen estimate
Polar surface area
118.8 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
6
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
127106-71-2
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)[N+](=O)[O-])CC(=O)O
InChIKey
HTDDLFNQWIQXQX-NSHDSACASA-N
InChI
InChI=1S/C15H20N2O6/c1-15(2,3)23-14(20)16-11(9-13(18)19)8-10-4-6-12(7-5-10)17(21)22/h4-7,11H,8-9H2,1-3H3,(H,16,20)(H,18,19)/t11-/m0/s1

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Names and synonyms

1 names
  • Boc-(S)-3-amino-4-(4-nitro-phenyl)-butyric acid

Work with (S)-3-((tert-Butoxycarbonyl)amino)-4-(4-nitrophenyl)butanoic acid

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-3-nitrophenylalanine131980-29-556 % similar (βS)-β-Amino-4-nitrobenzenebutanoic acid270062-87-855 % similar N-(tert-Butoxycarbonyl)-4-nitro-L-phenylalanine33305-77-052 % similar Boc-L-beta-homoleucine132549-43-052 % similar tert-Butyl N-((2R)-1-hydroxy-3-phenylpropan-2-yl)carbamate106454-69-751 % similar (S)-N-Boc-3-amino-3-phenylpropanoic acid103365-47-549 % similar N-[(1,1-Dimethylethoxy)carbonyl]-4-nitro-L-phenylalanine ethyl ester67630-00-649 % similar N-(tert-Butoxycarbonyl)-L-phenylalanine P-nitrophenyl ester7535-56-047 % similar

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

Elsewhere

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