(2S,3S)-2-amino-3-methyl-N-[2-(morpholin-4-yl)ethyl]pentanamide

• ChemBase ID: 160239
• Molecular Formular: C12H25N3O2
• Molecular Mass: 243.3458
• Monoisotopic Mass: 243.19467706
• SMILES: C1COCCN1CCNC(=O)[C@H]([C@@H](C)CC)N
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)NCCN1CCOCC1)N)C
• InChI: InChI=1S/C12H25N3O2/c1-3-10(2)11(13)12(16)14-4-5-15-6-8-17-9-7-15/h10-11H,3-9,13H2,1-2H3,(H,14,16)/t10-,11-/m0/s1
• InChIKey: YNMUTYLWSRFTPX-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2-amino-3-methyl-N-[2-(morpholin-4-yl)ethyl]pentanamide
• IUPAC Traditional name: (2S,3S)-2-amino-3-methyl-N-[2-(morpholin-4-yl)ethyl]pentanamide
• Synonyms: [S-(R*,R*)]-2-Amino-3-methyl-N-[2-(4-morpholinyl)ethyl]pentanamide Dihydrochloride; (2S,3S)-2-Amino-3-methyl-N-[2-(4-morpholinyl)ethyl]pentanamide Hydrochloride

Database IDs

• CAS Number: 1243259-19-9
• PubChem SID: 162254374
• PubChem CID: 18604758

CALCULATED PROPERTIES

• Acid pKa: 15.840164
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.4229684
• LogD (pH = 7.4): -1.1837445
• Log P: -0.029769905
• Molar Refractivity: 67.9064 cm^3
• Polarizability: 27.059452 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A612500

(2S,3S)-2-Amino-3-methyl-N-[2-(4-morpholinyl)ethyl]pentanamide is used for the preparation of peptideamides for treatment of retroviral infection.