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

• ChemBase ID: 212525
• Molecular Formular: C21H29N3O4S
• Molecular Mass: 419.53766
• Monoisotopic Mass: 419.18787742
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](C(C)C)CO)C(C)C)cccc3
• Canonical SMILES: OC[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CSC2N1C(=O)c1c2cccc1
• InChI: InChI=1S/C21H29N3O4S/c1-11(2)15(9-25)22-19(27)17(12(3)4)23-18(26)16-10-29-21-14-8-6-5-7-13(14)20(28)24(16)21/h5-8,11-12,15-17,21,25H,9-10H2,1-4H3,(H,22,27)(H,23,26)/t15-,16+,17+,21?/m1/s1
• InChIKey: PXVSLTGMFVBBJA-LJEUNREKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268435
• PubChem CID: 16404511

CALCULATED PROPERTIES

• Acid pKa: 12.233081
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6527663
• LogD (pH = 7.4): 1.6527607
• Log P: 1.6527665
• Molar Refractivity: 112.1684 cm^3
• Polarizability: 43.623066 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds