CAS 219921-94-5|(1S)-3-methyl-1-[2-(piperidin-1-yl)phenyl]butan-1-amine N-acetyl-L-glutamate|(1S)-3-methyl-1-[2-(piperidin-1-yl)phenyl]butan-1-amine; (2S)-2-acetamidopentanedioic acid|(S)-3-Methyl-1...

General Information

Structure

Molecular Formula

C₂₃H₃₇N₃O₅

Molecular Mass

435.55698

Exact Mass

435.2733213

Charge

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

InChIKey

YPDMBMNFFPWTOV-NXMISADUSA-N

Canonic Smiles

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

Isomeric Smiles

[C@@H](CC(C)C)(N)c1c(cccc1)N1CCCCC1.C(=O)([C@H](CCC(=O)O)NC(=O)C)O

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

0.75129336

LogD (pH = 7.4)

1.8284812

Log P

3.7281094

Molar Refractivity

79.1944

Polarizability

30.73378

Polar Surface Area

29.26

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

(1S)-3-methyl-1-[2-(piperidin-1-yl)phenyl]butan-1-amine; (2S)-2-acetamidopentanedioic acid

IUPAC Traditional name

(1S)-3-methyl-1-[2-(piperidin-1-yl)phenyl]butan-1-amine N-acetyl-L-glutamate

Synonyms

(S)-3-Methyl-1-(2-(piperidin-1-yl)phenyl)butan-1-amine (S)-2-acetamidopentanedioate(S,S')-3-Methyl-1-(2-piperidinophenyl)butylamine, N-Acetyl-glutamate Salt(αS)-α-(2-Methylpropyl)-2-(1-piperidinyl)benzenemethanamine N-Acetyl-L-glutamate

Names and Identifiers

Registration numbers

CAS Number

219921-94-5

PubChem SID

162035110

PubChem CID

56965742

Registration numbers

Properties

Safety Information