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

C₁₃H₁₈N₂O₄CAS 117142-26-4266.30 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

117142-26-4

SMILES

CC(C)(C)OC(=O)N[C@@H](CC1=CN=CC=C1)C(=O)O

InChIKey

JLBCSWWZSSVXRQ-JTQLQIEISA-N

InChI

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

Weigh it out

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

Names and synonyms

1 names

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

Work with Boc-3-(3-pyridyl)-L-alanine

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.

(αR)-α-[[(1,1-Dimethylethoxy)carbonyl]amino]-3-pyridinepropanoic acid98266-33-2Enantiomer

Similar compounds

Boc-dl-phe-oh4530-18-175 % similar Boc-3-methyl-L-phenylalanine114873-06-267 % similar (R)-2-((tert-Butoxycarbonyl)amino)-3-(m-tolyl)propanoic acid114873-14-267 % similar Boc-D-tyr-oh70642-86-367 % similar Boc-3-chloro-D-phenylalanine80102-25-667 % similar Boc-D-4,4'-biphenylalanine128779-47-566 % similar Boc-L-4,4'-biphenylalanine147923-08-866 % similar Boc-L-3-bromophenylalanine82278-73-765 % similar

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

Same formula

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 Boc-3-(2-pyridyl)-Ala-OH71239-85-5 Boc-D-2-pyridylalanine98266-32-1

Elsewhere

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