chempirical

(βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-iodobenzenebutanoic acid

C15H20INO4CAS 270065-71-9405.23 g/mol

Open in Covalent MOL file
OONHOHOI
Aryl halideCarboxylic acid

Properties

Molecular formula
C15H20INO4
Molar mass
405.23 g/mol
Exact mass
405.0437 Da
logP
3.41Crippen estimate
Polar surface area
79.1 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
5
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
270065-71-9
SMILES
CC(C)(C)OC(O)=N[C@H](CC(=O)O)Cc1ccc(I)cc1
InChIKey
QEKSTALXWONXOD-LBPRGKRZSA-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-/m0/s1

Weigh it out

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

Names and synonyms

1 names
  • Benzenebutanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-4-iodo-, (βS)-

Work with (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-iodobenzenebutanoic 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-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-methylbenzenebutanoic acid270062-96-978 % similar (βR)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]benzenebutanoic acid101555-61-777 % similar (βR)-4-Chloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid218608-96-976 % similar (βS)-4-Chloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid270596-42-476 % similar (βR)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-(trifluoromethyl)benzenebutanoic acid269726-77-473 % similar (βR)-4-Cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid269726-86-573 % similar (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-(trifluoromethyl)benzenebutanoic acid270065-80-073 % similar (βS)-4-Cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid270065-89-973 % 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

PubChem CAS Common Chemistry NIST WebBook