(2S)-2-amino(3,3,4,4,4-2H5)butan-1-ol

• ChemBase ID: 159862
• Molecular Formular: C4H11NO
• Molecular Mass: 89.13624
• Monoisotopic Mass: 89.08406398
• SMILES: C([C@@H](CO)N)C
• Canonical SMILES: CC[C@@H](CO)N
• InChI: InChI=1S/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3/t4-/m0/s1
• InChIKey: JCBPETKZIGVZRE-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino(3,3,4,4,4-^2H₅)butan-1-ol
• IUPAC Traditional name: (2S)-2-amino(3,3,4,4,4-^2H₅)butan-1-ol
• Synonyms: (2S)-2-Amino-1-butanol-d5; (+)-2-Amino-1-butanol-d5; (2S)-2-Aminobutan-1-ol-d5; (S)-2-Aminobutanol-d5; L-(+)-2-Aminobutanol-d5; d-2-Amino-1-butanol-d5; L-2-Aminobutanol-d5

Database IDs

• PubChem SID: 162253997
• PubChem CID: 46780215

CALCULATED PROPERTIES

• Acid pKa: 15.12831
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.3887622
• LogD (pH = 7.4): -2.720577
• Log P: -0.37646344
• Molar Refractivity: 25.1539 cm^3
• Polarizability: 10.242338 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true