(2S)-2-{[(3R)-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}-N-[(2S)-1-hydroxypropan-2-yl]-4-methylpentanamide

• ChemBase ID: 212559
• Molecular Formular: C22H31N3O4S
• Molecular Mass: 433.56424
• Monoisotopic Mass: 433.20352749
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)N[C@H](CO)C)CC(C)C)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: OC[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1)CC(C)C)C
• InChI: InChI=1S/C22H31N3O4S/c1-12(2)10-16(18(27)23-13(3)11-26)24-19(28)17-22(4,5)30-21-15-9-7-6-8-14(15)20(29)25(17)21/h6-9,12-13,16-17,21,26H,10-11H2,1-5H3,(H,23,27)(H,24,28)/t13-,16-,17+,21?/m0/s1
• InChIKey: FIMFOCLVGXBDNK-QOSXVOFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(3R)-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}-N-[(2S)-1-hydroxypropan-2-yl]-4-methylpentanamide
• IUPAC Traditional name: (2S)-2-{[(3R)-2,2-dimethyl-5-oxo-3H,9bH-[1,3]thiazolo[2,3-a]isoindol-3-yl]formamido}-N-[(2S)-1-hydroxypropan-2-yl]-4-methylpentanamide

Database IDs

• PubChem SID: 164268469
• PubChem CID: 16404530

CALCULATED PROPERTIES

• Acid pKa: 12.294697
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7773893
• LogD (pH = 7.4): 1.7773844
• Log P: 1.7773894
• Molar Refractivity: 116.8522 cm^3
• Polarizability: 45.46017 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