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

C₁₂H₁₇NO₄SCAS 56675-37-7271.33 g/mol

Open in Covalent MOL file

Carbamate Carboxylic acid

Properties

Molecular formula: C₁₂H₁₇NO₄S
Molar mass: 271.33 g/mol
Exact mass: 271.0878 Da
logP: 2.27Crippen estimate
Polar surface area: 75.6 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 4
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

56675-37-7

SMILES

CC(C)(C)OC(=O)N[C@@H](CC1=CC=CS1)C(=O)O

InChIKey

OJLISTAWQHSIHL-VIFPVBQESA-N

InChI

InChI=1S/C12H17NO4S/c1-12(2,3)17-11(16)13-9(10(14)15)7-8-5-4-6-18-8/h4-6,9H,7H2,1-3H3,(H,13,16)(H,14,15)/t9-/m0/s1

Weigh it out

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

Names and synonyms

1 names

3-(Thien-2-yl)-L-alanine, N-BOC protected

Work with Boc-3-(2-thienyl)-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.

Boc-D-2-thienylalanine78452-55-8Enantiomer

Similar compounds

Boc-dl-phe-oh4530-18-167 % similar Boc-(S)-3-amino-4-(2-thienyl)-butyric acid190190-47-766 % similar (S)-N-Fmoc-2-thienylalanine130309-35-264 % similar Fmoc-D-2-thienylalanine201532-42-564 % similar Boc-D-tyr-oh70642-86-363 % similar Boc-D-3-benzothienylalanine111082-76-963 % similar (S)-3-(Benzo[b]thiophen-3-yl)-2-((tert-butoxycarbonyl)amino)propanoic acid154902-51-963 % similar Boc-D-4,4'-biphenylalanine128779-47-562 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

N-(tert-Butoxycarbonyl)-P-toluenesulfonamide18303-04-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook