(2S)-2-amino-1-[(3S)-3-ethylmorpholin-4-yl]-4-(methylsulfanyl)butan-1-one

• ChemBase ID: 499630
• Molecular Formular: C11H22N2O2S
• Molecular Mass: 246.36958
• Monoisotopic Mass: 246.14019895
• SMILES: N1(C(=O)[C@@H](N)CCSC)[C@H](COCC1)CC
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCOC[C@@H]1CC)N
• InChI: InChI=1S/C11H22N2O2S/c1-3-9-8-15-6-5-13(9)11(14)10(12)4-7-16-2/h9-10H,3-8,12H2,1-2H3/t9-,10-/m0/s1
• InChIKey: DJBSRASUXDPNDW-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-1-[(3S)-3-ethylmorpholin-4-yl]-4-(methylsulfanyl)butan-1-one
• IUPAC Traditional name: (2S)-2-amino-1-[(3S)-3-ethylmorpholin-4-yl]-4-(methylsulfanyl)butan-1-one
• Synonyms: (2S)-1-[(3S)-3-ethylmorpholin-4-yl]-4-(methylthio)-1-oxobutan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2319226
• LogD (pH = 7.4): -0.6109808
• Log P: 0.43372354
• Molar Refractivity: 67.2189 cm^3
• Polarizability: 26.755672 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.36
• LOG S: -2.16
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5