chempirical

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

C15H20INO4CAS 269396-71-6405.23 g/mol

Open in Covalent MOL file
OONHIOOH
Aryl halideCarbamateCarboxylic acid

Properties

Molecular formula
C15H20INO4
Molar mass
405.23 g/mol
Exact mass
405.0437 Da
logP
3.20Crippen estimate
Polar surface area
75.6 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
5
Stereocentres
Rin 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
269396-71-6
SMILES
CC(C)(C)OC(=O)N[C@H](CC1=CC=C(C=C1)I)CC(=O)O
InChIKey
QEKSTALXWONXOD-GFCCVEGCSA-N
InChI
InChI=1S/C15H20INO4/c1-15(2,3)21-14(20)17-12(9-13(18)19)8-10-4-6-11(16)7-5-10/h4-7,12H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t12-/m1/s1

Weigh it out

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Work with Boc-(R)-3-amino-4-(4-iodo-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.

(βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-iodobenzenebutanoic acid270065-71-9Enantiomer

Similar compounds

(S)-3-(Boc-amino)-4-phenylbutyric acid51871-62-679 % similar Boc-(R)-3-amino-4-(4-methyl-phenyl)-butyric acid269398-85-878 % similar Boc-(S)-3-amino-4-(4-fluoro-phenyl)-butyric acid218608-97-076 % similar Boc-(R)-3-amino-4-(4-fluoro-phenyl)-butyric acid218609-00-876 % similar Boc-(S)-3-amino-4-(4-bromo-phenyl)-butyric acid270062-85-676 % similar Boc-(S)-3-amino-4-(4-pyridyl)-butyric acid219297-13-974 % similar Boc-(R)-3-amino-4-(3-thienyl)-butyric acid269726-92-369 % similar (S)-3-((tert-Butoxycarbonyl)amino)-4-(4-nitrophenyl)butanoic acid127106-71-269 % similar

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

Same formula

N-Boc-3-iodo-L-alanine benzyl ester108957-20-6

Elsewhere

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