Boc-(S)-3-amino-4-(2-thienyl)-butyric acid

C₁₃H₁₉NO₄SCAS 190190-47-7285.36 g/mol

Open in Covalent MOL file

Carbamate Carboxylic acid

Properties

Molecular formula: C₁₃H₁₉NO₄S
Molar mass: 285.36 g/mol
Exact mass: 285.1035 Da
logP: 2.66Crippen estimate
Polar surface area: 75.6 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 5
Stereocentres: Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

190190-47-7

SMILES

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

InChIKey

USQYZXFFROGLRS-SECBINFHSA-N

InChI

InChI=1S/C13H19NO4S/c1-13(2,3)18-12(17)14-9(8-11(15)16)7-10-5-4-6-19-10/h4-6,9H,7-8H2,1-3H3,(H,14,17)(H,15,16)/t9-/m1/s1

Weigh it out

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

Work with Boc-(S)-3-amino-4-(2-thienyl)-butyric 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

(S)-3-(Boc-amino)-4-phenylbutyric acid51871-62-670 % similar Boc-3-(2-thienyl)-L-alanine56675-37-766 % similar Boc-D-2-thienylalanine78452-55-866 % similar Boc-(R)-3-amino-4-(3-benzothienyl)-butyric acid190190-48-864 % similar Boc-(S)-3-amino-4-(3-benzothienyl)-butyric acid270063-45-164 % similar Boc-(S)-3-amino-4-(4-pyridyl)-butyric acid219297-13-963 % similar Boc-(R)-3-amino-4-(4-methyl-phenyl)-butyric acid269398-85-863 % similar Boc-(R)-3-amino-4-(2-chloro-phenyl)-butyric acid218608-93-663 % similar

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

Same formula

Boc-(R)-3-amino-4-(3-thienyl)-butyric acid269726-92-3 Ethyl N-[[(2,4,6-trimethylphenyl)sulfonyl]oxy]ethanimidate38202-27-6 Probenecid57-66-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook