chempirical

(βS)-β-Amino-4-nitrobenzenebutanoic acid

C10H12N2O4CAS 270062-87-8224.22 g/mol

Open in Covalent MOL file
H2NOHON+OO−
Carboxylic acidNitroPrimary amine

Properties

Molecular formula
C10H12N2O4
Molar mass
224.22 g/mol
Exact mass
224.0797 Da
logP
0.94Crippen estimate
Polar surface area
106.5 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
5
Stereocentres
Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
270062-87-8
SMILES
N[C@H](CC(=O)O)Cc1ccc([N+](=O)[O-])cc1
InChIKey
SMTCEKUITUZDPM-QMMMGPOBSA-N
InChI
InChI=1S/C10H12N2O4/c11-8(6-10(13)14)5-7-1-3-9(4-2-7)12(15)16/h1-4,8H,5-6,11H2,(H,13,14)/t8-/m0/s1

Weigh it out

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

Names and synonyms

2 names
  • Benzenebutanoic acid, β-amino-4-nitro-, (βS)-
  • (3S)-3-Amino-4-(4-nitrophenyl)butanoic acid

Work with (βS)-β-Amino-4-nitrobenzenebutanoic 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

3-Amino-3-(4-nitrophenyl)propanoic Acid102308-62-367 % similar (4-Nitrophenyl)acetic acid104-03-063 % similar 4-Nitro-DL-phenylalanine2922-40-961 % similar p-Nitro-D-phenylalanine56613-61-761 % similar P-Nitrophenylalanine949-99-561 % similar 3-(4-Nitrophenyl)propionic acid16642-79-861 % similar β-Aminobenzenebutanoic acid15099-85-160 % similar (βS)-β-Amino-4-chlorobenzenebutanoic acid270596-41-360 % similar

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

Same formula

N-(2-Ethoxy-4-nitrophenyl)acetamide116496-76-5 3-Hydroxykynurenine2147-61-7 Stavudine3056-17-5 1,2,4,5-Tetramethyl-3,6-dinitrobenzene5465-13-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook