(2S)-3-methyl-2-{[(3R)-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}pentanoic acid

• ChemBase ID: 212712
• Molecular Formular: C17H20N2O4S
• Molecular Mass: 348.4167
• Monoisotopic Mass: 348.11437813
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)N[C@H](C(=O)O)C(CC)C)cccc3
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)[C@@H]1CSC2N1C(=O)c1c2cccc1)C
• InChI: InChI=1S/C17H20N2O4S/c1-3-9(2)13(17(22)23)18-14(20)12-8-24-16-11-7-5-4-6-10(11)15(21)19(12)16/h4-7,9,12-13,16H,3,8H2,1-2H3,(H,18,20)(H,22,23)/t9?,12-,13-,16?/m0/s1
• InChIKey: BVFKRSWCZDTZRX-ZVNBTNPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-{[(3R)-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}pentanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-{[(3R)-5-oxo-2H,3H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}pentanoic acid

Database IDs

• PubChem SID: 164268622
• PubChem CID: 16404615

CALCULATED PROPERTIES

• Acid pKa: 3.5464342
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.119640924
• LogD (pH = 7.4): -1.2943592
• Log P: 2.0666335
• Molar Refractivity: 90.3438 cm^3
• Polarizability: 34.963047 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds