(3S)-3-amino-1-diazo-5-methylhexan-2-one

• ChemBase ID: 106495
• Molecular Formular: C7H13N3O
• Molecular Mass: 155.19762
• Monoisotopic Mass: 155.10586205
• SMILES: CC(C)C[C@H](N)C(=O)C=[N+]=[N-]
• Canonical SMILES: N[C@H](C(=O)C=[N+]=[N-])CC(C)C
• InChI: InChI=1S/C7H13N3O/c1-5(2)3-6(8)7(11)4-10-9/h4-6H,3,8H2,1-2H3/t6-/m0/s1
• InChIKey: UWZOXCCPTMOHGD-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-1-diazo-5-methylhexan-2-one
• IUPAC Traditional name: (3S)-3-amino-1-diazo-5-methylhexan-2-one
• Synonyms: Leu-DMK; L-DMK; Leu-Diazomethylketone

Database IDs

• PubChem SID: 162105484
• PubChem CID: 71300127

CALCULATED PROPERTIES

• Acid pKa: 9.00573
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.347075
• LogD (pH = 7.4): -0.36624902
• Log P: -0.39567932
• Molar Refractivity: 41.2783 cm^3
• Polarizability: 16.5186 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true