(2S)-2-[2-(2-methyl-1,3-thiazol-4-yl)acetamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 224272
• Molecular Formular: C11H16N2O3S2
• Molecular Mass: 288.38634
• Monoisotopic Mass: 288.06023438
• SMILES: n1c(CC(=O)N[C@H](C(=O)O)CCSC)csc1C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Cc1csc(n1)C
• InChI: InChI=1S/C11H16N2O3S2/c1-7-12-8(6-18-7)5-10(14)13-9(11(15)16)3-4-17-2/h6,9H,3-5H2,1-2H3,(H,13,14)(H,15,16)/t9-/m0/s1
• InChIKey: PRTDQSQROCVPIX-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(2-methyl-1,3-thiazol-4-yl)acetamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-[2-(2-methyl-1,3-thiazol-4-yl)acetamido]-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164280182
• PubChem CID: 51052253

CALCULATED PROPERTIES

• Acid pKa: 4.189196
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.56892514
• LogD (pH = 7.4): -2.2333572
• Log P: 0.5246042
• Molar Refractivity: 71.0288 cm^3
• Polarizability: 27.647123 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds