(2S)-4-(methylsulfanyl)-2-{[2-(phenylamino)pyrimidin-5-yl]formamido}butanoic acid

• ChemBase ID: 747962
• Molecular Formular: C16H18N4O3S
• Molecular Mass: 346.40412
• Monoisotopic Mass: 346.10996146
• SMILES: C(=O)(c1cnc(nc1)Nc1ccccc1)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C16H18N4O3S/c1-24-8-7-13(15(22)23)20-14(21)11-9-17-16(18-10-11)19-12-5-3-2-4-6-12/h2-6,9-10,13H,7-8H2,1H3,(H,20,21)(H,22,23)(H,17,18,19)/t13-/m0/s1
• InChIKey: DPFBXKUXCHYNSC-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(methylsulfanyl)-2-{[2-(phenylamino)pyrimidin-5-yl]formamido}butanoic acid
• IUPAC Traditional name: (2S)-4-(methylsulfanyl)-2-{[2-(phenylamino)pyrimidin-5-yl]formamido}butanoic acid
• Synonyms: N-[(2-anilino-5-pyrimidinyl)carbonyl]-L-methionine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0883918
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.44328734
• LogD (pH = 7.4): -1.5226046
• Log P: 1.9409395
• Molar Refractivity: 92.7968 cm^3
• Polarizability: 34.932495 Å^3
• Polar Surface Area: 104.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.41
• LOG S: -2.93
• Polar Surface Area: 104.21 Å^2
• Rotatable Bonds: 8