L-Glutamic acid, N-acetyl-, compd. with (αS)-α-(2-methylpropyl)-2-(1-piperidinyl)benzenemethanamine (1:1)

C₂₃H₃₇N₃O₅CAS 219921-94-5435.57 g/mol

Open in Covalent MOL file

Carboxylic acid Primary amine Tertiary amine

Properties

Molecular formula: C₂₃H₃₇N₃O₅
Molar mass: 435.57 g/mol
Exact mass: 435.2733 Da
Melting point: 169–171 °C
logP: 4.00Crippen estimate
Polar surface area: 136.4 Å²
H-bond donors / acceptors: 4 / 5
Rotatable bonds: 9
Stereocentres: S, Sin SMILES atom order

Hazards

Danger

H302 Harmful if swallowed33.3% of notifiers
H315 Causes skin irritation33.3% of notifiers
H318 Causes serious eye damage33.3% of notifiers
H319 Causes serious eye irritation33.3% of notifiers
H335 May cause respiratory irritation33.3% of notifiers

Aggregated from 3 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, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

219921-94-5

SMILES

CC(C)C[C@H](N)c1ccccc1N1CCCCC1.CC(O)=N[C@@H](CCC(=O)O)C(=O)O

InChIKey

YPDMBMNFFPWTOV-NXMISADUSA-N

InChI

InChI=1S/C16H26N2.C7H11NO5/c1-13(2)12-15(17)14-8-4-5-9-16(14)18-10-6-3-7-11-18;1-4(9)8-5(7(12)13)2-3-6(10)11/h4-5,8-9,13,15H,3,6-7,10-12,17H2,1-2H3;5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t15-;5-/m00/s1

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Names and synonyms

1 names

Benzenemethanamine, α-(2-methylpropyl)-2-(1-piperidinyl)-, (αS)-, N-acetyl-L-glutamate (1:1)

Work with L-Glutamic acid, N-acetyl-, compd. with (αS)-α-(2-methylpropyl)-2-(1-piperidinyl)benzenemethanamine (1:1)

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.

N-Acetylglutamic acid5817-08-3Free acid, stereo not defined N-Acetyl-L-glutamic acid1188-37-0Free acid (αS)-α-(2-Methylpropyl)-2-(1-piperidinyl)benzenemethanamine147769-93-5Free base

Similar compounds

N-Acetyl-L-leucine1188-21-243 % similar Acetylleucine99-15-043 % similar (-)-N-Acetylphenylalanine10172-89-139 % similar N-Acetyl-L-phenylalanine2018-61-339 % similar N-Acetyl-DL-phenylalanine2901-75-939 % similar N-(Benzyloxycarbonyl)-L-glutamic acid1155-62-039 % similar Repaglinide135062-02-138 % similar N-Acetylaspartic acid2545-40-638 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook