(S)-3-(Benzo[b]thiophen-3-yl)-2-((tert-butoxycarbonyl)amino)propanoic acid

C₁₆H₁₉NO₄SCAS 154902-51-9321.39 g/mol

Open in Covalent MOL file

Carbamate Carboxylic acid

Properties

Molecular formula: C₁₆H₁₉NO₄S
Molar mass: 321.39 g/mol
Exact mass: 321.1035 Da
logP: 3.42Crippen estimate
Polar surface area: 75.6 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 4
Stereocentres: Sin SMILES atom order

Identifiers

CAS number

154902-51-9

SMILES

CC(C)(C)OC(=O)N[C@@H](CC1=CSC2=CC=CC=C21)C(=O)O

InChIKey

MURVSBJYXHTRJQ-LBPRGKRZSA-N

InChI

InChI=1S/C16H19NO4S/c1-16(2,3)21-15(20)17-12(14(18)19)8-10-9-22-13-7-5-4-6-11(10)13/h4-7,9,12H,8H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1

Weigh it out

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

Names and synonyms

1 names

Boc-L-3-benzothienylalanine

Work with (S)-3-(Benzo[b]thiophen-3-yl)-2-((tert-butoxycarbonyl)amino)propanoic acid

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

Boc-2-chloro-L-phenylalanine114873-02-864 % similar Boc-D-4,4'-biphenylalanine128779-47-563 % similar Boc-D-bpa-oh117666-94-159 % similar Boc-N-beta-trityl-L-asparagine132388-68-256 % similar Boc-3-methyl-L-phenylalanine114873-06-255 % similar (R)-2-((tert-Butoxycarbonyl)amino)-3-(m-tolyl)propanoic acid114873-14-255 % similar Boc-3-(3-pyridyl)-L-alanine117142-26-455 % similar Boc-D-cys(bzl)-oh102830-49-953 % similar

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

Same formula

Boc-D-3-benzothienylalanine111082-76-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook