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

• ChemBase ID: 69384
• Molecular Formular: C23H37N3O5
• Molecular Mass: 435.55698
• Monoisotopic Mass: 435.2733213
• SMILES: [C@@H](CC(C)C)(N)c1c(cccc1)N1CCCCC1.C(=O)([C@H](CCC(=O)O)NC(=O)C)O
• Canonical SMILES: CC(C[C@@H](c1ccccc1N1CCCCC1)N)C.OC(=O)CC[C@@H](C(=O)O)NC(=O)C
• 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

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 219921-94-5
• PubChem SID: 162035110
• PubChem CID: 56965742

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.75129336
• LogD (pH = 7.4): 1.8284812
• Log P: 3.7281094
• Molar Refractivity: 79.1944 cm^3
• Polarizability: 30.73378 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 168-171°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%