chempirical

(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-((2,4-dinitrophenyl)amino)propanoic acid

C24H20N4O8CAS 140430-54-2492.44 g/mol

Open in Covalent MOL file
OOHHNN+OO−N+OO−NHOO
Carboxylic acidNitroSecondary amine

Properties

Molecular formula
C24H20N4O8
Molar mass
492.44 g/mol
Exact mass
492.1281 Da
logP
4.11Crippen estimate
Polar surface area
177.4 Ų
H-bond donors / acceptors
3 / 8
Rotatable bonds
9
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
140430-54-2
SMILES
O=C(O)[C@H](CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N=C(O)OCC1c2ccccc2-c2ccccc21
InChIKey
GLJCJFFDYXFRQX-NRFANRHFSA-N
InChI
InChI=1S/C24H20N4O8/c29-23(30)21(12-25-20-10-9-14(27(32)33)11-22(20)28(34)35)26-24(31)36-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-11,19,21,25H,12-13H2,(H,26,31)(H,29,30)/t21-/m0/s1

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Names and synonyms

2 names
  • 3-[(2,4-Dinitrophenyl)amino]-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-alanine
  • L-Alanine, 3-[(2,4-dinitrophenyl)amino]-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-

Work with (S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-((2,4-dinitrophenyl)amino)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

Fmoc-L-3-nitrophenylalanine206060-42-667 % similar N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-3-nitro-D-phenylalanine478183-71-067 % similar Fmoc-lys(dnp)-oh148083-64-162 % similar (2R)-3-Cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid170642-29-253 % similar (2S)-3-Cyclopropyl-2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)propanoic acid214750-76-253 % similar Fmoc-L-phenylalanine35661-40-653 % similar (βS)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-4-nitrobenzenebutanoic acid270062-88-953 % similar Fmoc-L-propargylglycine198561-07-852 % similar

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

Elsewhere

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