chempirical

3-Amino-3-(4-nitrophenyl)propanoic Acid

C9H10N2O4CAS 102308-62-3210.19 g/mol

Open in Covalent MOL file
OHOH2NN+OO−
Carboxylic acidNitroPrimary amine

Properties

Molecular formula
C9H10N2O4
Molar mass
210.19 g/mol
Exact mass
210.0641 Da
logP
1.07Crippen estimate
Polar surface area
106.5 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
4

Identifiers

CAS number
102308-62-3
SMILES
C1=CC(=CC=C1C(CC(=O)O)N)[N+](=O)[O-]
InChIKey
JVQPVKJZKRICRR-UHFFFAOYSA-N
InChI
InChI=1S/C9H10N2O4/c10-8(5-9(12)13)6-1-3-7(4-2-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)

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Names and synonyms

1 names
  • 3-(4-Nitrophenyl)-beta-alanine

Work with 3-Amino-3-(4-nitrophenyl)propanoic 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

(βS)-β-Amino-4-nitrobenzenebutanoic acid270062-87-867 % similar (+)-3-Amino-3-phenylpropanoic acid13921-90-961 % similar (-)-3-Amino-3-phenylpropanoic acid40856-44-861 % similar Dl-β-phenylalanine614-19-761 % similar (S)-3-Amino-3-(4-chloro-phenyl)-propionic acid131690-60-360 % similar (βR)-β-Amino-4-chlorobenzenepropanoic acid131690-61-460 % similar (S)-β-Amino-β-(4-bromophenyl)propionic acid275826-36-360 % similar β-Amino-4-ethylbenzenepropanoic acid117391-52-357 % similar

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

Same formula

N-(4-Methoxy-2-nitrophenyl)acetamide119-81-3 3-Nitro-L-phenylalanine19883-74-0 4-Nitro-dl-phenylalanine2922-40-9 P-Nitro-D-phenylalanine56613-61-7 β-Amino-3-nitrobenzenepropanoic acid5678-47-7 β-Amino-2-nitrobenzenepropanoic acid5678-48-8 P-Nitrophenylalanine949-99-5

Elsewhere

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