Boc-(R)-3-amino-4-(4-nitro-phenyl)-butyric acid

C₁₅H₂₀N₂O₆CAS 219297-12-8324.33 g/mol

Open in Covalent MOL file

Carbamate Carboxylic acid Nitro

Properties

Molecular formula: C₁₅H₂₀N₂O₆
Molar mass: 324.33 g/mol
Exact mass: 324.1321 Da
logP: 2.51Crippen estimate
Polar surface area: 118.8 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 6
Stereocentres: Rin SMILES atom order

Identifiers

CAS number

219297-12-8

SMILES

CC(C)(C)OC(=O)N[C@H](CC1=CC=C(C=C1)[N+](=O)[O-])CC(=O)O

InChIKey

HTDDLFNQWIQXQX-LLVKDONJSA-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-/m1/s1

Weigh it out

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

Names and synonyms

1 names

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

Work with Boc-(R)-3-amino-4-(4-nitro-phenyl)-butyric 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

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.

(S)-3-((tert-Butoxycarbonyl)amino)-4-(4-nitrophenyl)butanoic acid127106-71-2Enantiomer

Similar compounds

Boc-(R)-3-amino-4-(4-methyl-phenyl)-butyric acid269398-85-870 % similar Boc-(S)-3-amino-4-(4-fluoro-phenyl)-butyric acid218608-97-069 % similar Boc-(R)-3-amino-4-(4-fluoro-phenyl)-butyric acid218609-00-869 % similar Boc-(R)-3-amino-4-(4-iodo-phenyl)-butyric acid269396-71-669 % similar Boc-(S)-3-amino-4-(4-bromo-phenyl)-butyric acid270062-85-669 % similar Boc-(S)-3-amino-4-(4-pyridyl)-butyric acid219297-13-967 % similar Fmoc-(R)-3-amino-4-(4-nitro-phenyl)-butyric acid269398-78-966 % similar Boc-(R)-3-amino-4-(3-thienyl)-butyric acid269726-92-363 % similar

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

Elsewhere

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