Boc-3-iodo-D-alanine methyl ester

C₉H₁₆INO₄CAS 170848-34-7329.13 g/mol

Open in Covalent MOL file

Alkyl halide Carbamate Ester

Properties

Molecular formula: C₉H₁₆INO₄
Molar mass: 329.13 g/mol
Exact mass: 329.0124 Da
logP: 1.49Crippen estimate
Polar surface area: 64.6 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 3
Stereocentres: Sin SMILES atom order

Hazards

Warning

H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

170848-34-7

SMILES

CC(C)(C)OC(=O)N[C@H](CI)C(=O)OC

InChIKey

UGZBFCCHLUWCQI-ZCFIWIBFSA-N

InChI

InChI=1S/C9H16INO4/c1-9(2,3)15-8(13)11-6(5-10)7(12)14-4/h6H,5H2,1-4H3,(H,11,13)/t6-/m1/s1

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Names and synonyms

1 names

(S)-Methyl 2-Boc-amino-3-iodopropionate

Work with Boc-3-iodo-D-alanine methyl 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

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.

Methyl (2R)-2-(((tert-butoxy)carbonyl)amino)-3-iodopropanoate93267-04-0Enantiomer

Similar compounds

Boc-L-serine methyl ester2766-43-070 % similar Boc-D-ser-ome95715-85-870 % similar Boc-leu-ome63096-02-668 % similar Methyl cis-3-(boc-amino)C...142733-63-963 % similar (4S)-4-(((tert-Butoxy)carbonyl)amino)-5-methoxy-5-oxopentanoic acid72086-72-762 % similar Methyl cis-4-(boc-amino)cyclohexanecarboxylate146307-51-962 % similar Boc-val-ome58561-04-961 % similar Boc-phe-ome51987-73-661 % similar

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

Elsewhere

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