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

• ChemBase ID: 211503
• Molecular Formular: C20H27N3O4S
• Molecular Mass: 405.51108
• Monoisotopic Mass: 405.17222736
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)N[C@H](C(=O)N[C@H](CO)C)C(CC)C)cccc3
• Canonical SMILES: OC[C@@H](NC(=O)[C@H](C(CC)C)NC(=O)[C@@H]1CSC2N1C(=O)c1c2cccc1)C
• InChI: InChI=1S/C20H27N3O4S/c1-4-11(2)16(18(26)21-12(3)9-24)22-17(25)15-10-28-20-14-8-6-5-7-13(14)19(27)23(15)20/h5-8,11-12,15-16,20,24H,4,9-10H2,1-3H3,(H,21,26)(H,22,25)/t11?,12-,15-,16-,20?/m0/s1
• InChIKey: XFWPWDQQYBXQBB-BXEIYEJDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267413
• PubChem CID: 16403902

CALCULATED PROPERTIES

• Acid pKa: 12.195897
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2098398
• LogD (pH = 7.4): 1.2098336
• Log P: 1.2098399
• Molar Refractivity: 107.7738 cm^3
• Polarizability: 41.788773 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