(2S)-4-methanesulfonyl-2-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]formamido}butanoic acid

• ChemBase ID: 751578
• Molecular Formular: C13H14N2O5S3
• Molecular Mass: 374.45566
• Monoisotopic Mass: 374.00648456
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N[C@H](C(=O)O)CCS(=O)(=O)C
• Canonical SMILES: OC(=O)[C@@H](NC(=O)c1csc(n1)c1cccs1)CCS(=O)(=O)C
• InChI: InChI=1S/C13H14N2O5S3/c1-23(19,20)6-4-8(13(17)18)14-11(16)9-7-22-12(15-9)10-3-2-5-21-10/h2-3,5,7-8H,4,6H2,1H3,(H,14,16)(H,17,18)/t8-/m0/s1
• InChIKey: YTWNJBZQAHDYOT-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methanesulfonyl-2-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]formamido}butanoic acid
• IUPAC Traditional name: (2S)-4-methanesulfonyl-2-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]formamido}butanoic acid
• Synonyms: (2S)-4-(methylsulfonyl)-2-({[2-(2-thienyl)-1,3-thiazol-4-yl]carbonyl}amino)butanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4398506
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7257249
• LogD (pH = 7.4): -3.068783
• Log P: 0.32371545
• Molar Refractivity: 96.0373 cm^3
• Polarizability: 34.03749 Å^3
• Polar Surface Area: 113.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.69
• LOG S: -2.52
• Polar Surface Area: 113.43 Å^2
• Rotatable Bonds: 7