chempirical

N-Boc-3-iodo-L-alanine benzyl ester

C15H20INO4CAS 108957-20-6405.23 g/mol

Open in Covalent MOL file
OONHIOO
Alkyl halideCarbamateEster

Properties

Molecular formula
C15H20INO4
Molar mass
405.23 g/mol
Exact mass
405.0437 Da
logP
3.06Crippen estimate
Polar surface area
64.6 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
5
Stereocentres
Rin SMILES atom order

Identifiers

CAS number
108957-20-6
SMILES
CC(C)(C)OC(=O)N[C@@H](CI)C(=O)OCC1=CC=CC=C1
InChIKey
DDXFSYLOWHQCEK-LBPRGKRZSA-N
InChI
InChI=1S/C15H20INO4/c1-15(2,3)21-14(19)17-12(9-16)13(18)20-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,19)/t12-/m0/s1

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Work with N-Boc-3-iodo-L-alanine benzyl ester

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

(R)-tert-Butyl (2-oxooxetan-3-yl)carbamate126330-77-654 % similar tert-Butyl N-((2R)-1-hydroxy-3-phenylpropan-2-yl)carbamate106454-69-754 % similar Boc-L-homophenylalanine100564-78-154 % similar (S)-(-)-1-Benzyl-3-(boc-amino)pyrrolidine131852-53-453 % similar (3R)-(+)-1-Benzyl-3-(tert-butoxycarbonylamino)pyrrolidine131878-23-453 % similar Boc-D-dab(Z)-oh dcha101854-42-652 % similar Boc-D-cys(bzl)-oh102830-49-950 % similar N-Alpha-tert-Butyloxycarbonylaspartic acid beta-fluorenylmethyl ester129046-87-348 % similar

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

Same formula

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

Elsewhere

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