L-N-Butylsulfonyl-P-hydroxyphenylalanine

C₁₃H₁₉NO₅SCAS 149490-60-8301.36 g/mol

Open in Covalent MOL file

Carboxylic acid Phenol Sulfonamide

Properties

Molecular formula: C₁₃H₁₉NO₅S
Molar mass: 301.36 g/mol
Exact mass: 301.0984 Da
logP: 1.11Crippen estimate
Polar surface area: 103.7 Å²
H-bond donors / acceptors: 3 / 4
Rotatable bonds: 8
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

149490-60-8

SMILES

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

InChIKey

VCKJOKXXEIQENI-LBPRGKRZSA-N

InChI

InChI=1S/C13H19NO5S/c1-2-3-8-20(18,19)14-12(13(16)17)9-10-4-6-11(15)7-5-10/h4-7,12,14-15H,2-3,8-9H2,1H3,(H,16,17)/t12-/m0/s1

Weigh it out

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

Work with L-N-Butylsulfonyl-P-hydroxyphenylalanine

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

Tirofiban144494-65-563 % similar Tirofiban hydrochloride142373-60-260 % similar Tirofiban hydrochloride monohydrate150915-40-558 % similar Boc-D-tyr-oh70642-86-349 % similar N-Succinyl-L-tyrosine374816-32-745 % similar (S)-3-(4-Hydroxyphenyl)-2-hydroxypropionic acid23508-35-244 % similar (+-)-3-(4-Hydroxyphenyl)lactic acid306-23-044 % similar N-((4-Methylphenyl)sulfonyl)-L-phenylalanine13505-32-343 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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