(2S)-2-amino-4-(methylsulfanyl)-N-[2-(3-oxopiperazine-1-carbonyl)phenyl]butanamide

• ChemBase ID: 855090
• Molecular Formular: C16H22N4O3S
• Molecular Mass: 350.43588
• Monoisotopic Mass: 350.14126158
• SMILES: C(=O)(c1c(NC(=O)[C@@H](N)CCSC)cccc1)N1CC(=O)NCC1
• Canonical SMILES: CSCC[C@@H](C(=O)Nc1ccccc1C(=O)N1CCNC(=O)C1)N
• InChI: InChI=1S/C16H22N4O3S/c1-24-9-6-12(17)15(22)19-13-5-3-2-4-11(13)16(23)20-8-7-18-14(21)10-20/h2-5,12H,6-10,17H2,1H3,(H,18,21)(H,19,22)/t12-/m0/s1
• InChIKey: INDOIBFWPSNKDA-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-(methylsulfanyl)-N-[2-(3-oxopiperazine-1-carbonyl)phenyl]butanamide
• IUPAC Traditional name: (2S)-2-amino-4-(methylsulfanyl)-N-[2-(3-oxopiperazine-1-carbonyl)phenyl]butanamide
• Synonyms: (2S)-2-amino-4-(methylthio)-N-{2-[(3-oxopiperazin-1-yl)carbonyl]phenyl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.034702
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.3935006
• LogD (pH = 7.4): -0.73055285
• Log P: 0.17820321
• Molar Refractivity: 95.5696 cm^3
• Polarizability: 36.035336 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.41
• LOG S: -2.72
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 6