N-(Aminocarbonyl)-3-methoxy-O,α-dimethyl-L-tyrosine

C₁₃H₁₈N₂O₅CAS 28861-00-9282.30 g/mol

Open in Covalent MOL file

Carboxylic acid Ether

Properties

Molecular formula: C₁₃H₁₈N₂O₅
Molar mass: 282.30 g/mol
Exact mass: 282.1216 Da
logP: 1.17Crippen estimate
Polar surface area: 111.9 Å²
H-bond donors / acceptors: 4 / 4
Rotatable bonds: 6
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

28861-00-9

SMILES

COc1ccc(C[C@](C)(NC(=N)O)C(=O)O)cc1OC

InChIKey

ZAWWRCDFZPMIQT-ZDUSSCGKSA-N

InChI

InChI=1S/C13H18N2O5/c1-13(11(16)17,15-12(14)18)7-8-4-5-9(19-2)10(6-8)20-3/h4-6H,7H2,1-3H3,(H,16,17)(H3,14,15,18)/t13-/m0/s1

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Names and synonyms

6 names

L-Tyrosine, N-(aminocarbonyl)-3-methoxy-O,α-dimethyl-
Alanine, N-carbamoyl-3-(3,4-dimethoxyphenyl)-2-methyl-, L-
L-4-(3,4-Dimethoxybenzyl)-4-methylhydantoic acid
L-α-(3,4-Dimethoxybenzyl)-α-methylhydantoic acid
L-α-Methyl-α-ureido-β-(3,4-dimethoxyphenyl)propionic acid
Carbidopa hydantoic acid

Work with N-(Aminocarbonyl)-3-methoxy-O,α-dimethyl-L-tyrosine

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

(αS)-α-Hydrazinyl-3,4-dimethoxy-α-methylbenzenepropanoic acid28860-96-070 % similar 2-Amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid10128-06-061 % similar (3,4-Dimethoxyphenyl)acetic acid93-40-345 % similar Carbidopa28860-95-944 % similar 3-(3,4-Dimethoxyphenyl)propionic acid2107-70-243 % similar Carbidopa monohydrate38821-49-742 % similar (3,4-Dimethoxyphenyl)acetone776-99-840 % similar 3-Methoxy-O-methyl-L-tyrosine32161-30-140 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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