Boc-3-(2-pyridyl)-Ala-OH

C₁₃H₁₈N₂O₄CAS 71239-85-5266.30 g/mol

Open in Covalent MOL file

Carbamate Carboxylic acid

Properties

Molecular formula: C₁₃H₁₈N₂O₄
Molar mass: 266.30 g/mol
Exact mass: 266.1267 Da
logP: 1.60Crippen estimate
Polar surface area: 88.5 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 4
Stereocentres: Sin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.6% of notifiers

Aggregated from 41 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

71239-85-5

SMILES

CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=N1)C(=O)O

InChIKey

KMODKKCXWFNEIK-JTQLQIEISA-N

InChI

InChI=1S/C13H18N2O4/c1-13(2,3)19-12(18)15-10(11(16)17)8-9-6-4-5-7-14-9/h4-7,10H,8H2,1-3H3,(H,15,18)(H,16,17)/t10-/m0/s1

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Names and synonyms

1 names

Boc-3-(2-pyridyl)-L-alanine

Work with Boc-3-(2-pyridyl)-Ala-OH

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.

Boc-D-2-pyridylalanine98266-32-1Enantiomer

Similar compounds

Boc-dl-phe-oh4530-18-169 % similar Fmoc-D-2-pyridylalanine185379-39-965 % similar Boc-D-4,4'-biphenylalanine128779-47-564 % similar Boc-L-4,4'-biphenylalanine147923-08-864 % similar (2S)-3-(2-Bromophenyl)-2-(((tert-butoxy)carbonyl)amino)propanoic acid261165-02-064 % similar Boc-2-methyl-D-phenylalanine80102-29-064 % similar Boc-his(1-me)-oh61070-20-064 % similar Boc-2-chloro-L-phenylalanine114873-02-863 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Boc-3-(3-pyridyl)-L-alanine117142-26-4 Diethyl bis(2-cyanoethyl)malonate1444-05-9 Musk tibetene145-39-1 N-Alpha-Benzyloxycarbonyl-L-ornithine2640-58-6 N5-[(Phenylmethoxy)carbonyl]-L-ornithine3304-51-6 (αR)-α-[[(1,1-Dimethylethoxy)carbonyl]amino]-3-pyridinepropanoic acid98266-33-2

Elsewhere

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