(2S)-4-(methylsulfanyl)-2-{[2-(pyridin-2-yl)quinolin-4-yl]formamido}butanoic acid

• ChemBase ID: 223850
• Molecular Formular: C20H19N3O3S
• Molecular Mass: 381.44816
• Monoisotopic Mass: 381.11471248
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1ncccc1)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)c1cc(nc2c1cccc2)c1ccccn1
• InChI: InChI=1S/C20H19N3O3S/c1-27-11-9-17(20(25)26)23-19(24)14-12-18(16-8-4-5-10-21-16)22-15-7-3-2-6-13(14)15/h2-8,10,12,17H,9,11H2,1H3,(H,23,24)(H,25,26)/t17-/m0/s1
• InChIKey: SHNRCSJIUFQKJY-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(methylsulfanyl)-2-{[2-(pyridin-2-yl)quinolin-4-yl]formamido}butanoic acid
• IUPAC Traditional name: (2S)-4-(methylsulfanyl)-2-{[2-(pyridin-2-yl)quinolin-4-yl]formamido}butanoic acid

Database IDs

• PubChem SID: 164279760
• PubChem CID: 49652539

CALCULATED PROPERTIES

• Acid pKa: 3.831573
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3377911
• LogD (pH = 7.4): -0.18643622
• Log P: 2.7489173
• Molar Refractivity: 103.8569 cm^3
• Polarizability: 42.623016 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds