(2S)-2-[(2S)-2-{[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]formamido}-4-(methylsulfanyl)butanamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 222655
• Molecular Formular: C21H26FN3O4S3
• Molecular Mass: 499.6422432
• Monoisotopic Mass: 499.10694755
• SMILES: c1(sc(nc1C)c1ccc(cc1)F)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCSC)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)N[C@H](C(=O)O)CCSC)NC(=O)c1sc(nc1C)c1ccc(cc1)F
• InChI: InChI=1S/C21H26FN3O4S3/c1-12-17(32-20(23-12)13-4-6-14(22)7-5-13)19(27)24-15(8-10-30-2)18(26)25-16(21(28)29)9-11-31-3/h4-7,15-16H,8-11H2,1-3H3,(H,24,27)(H,25,26)(H,28,29)/t15-,16-/m0/s1
• InChIKey: RKUDWZCHHOQWLV-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-{[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]formamido}-4-(methylsulfanyl)butanamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-{[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]formamido}-4-(methylsulfanyl)butanamido]-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164278565
• PubChem CID: 39378351

CALCULATED PROPERTIES

• Acid pKa: 4.067451
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5052294
• LogD (pH = 7.4): -0.16879316
• Log P: 2.950722
• Molar Refractivity: 136.9884 cm^3
• Polarizability: 49.017975 Å^3
• Polar Surface Area: 108.39 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds