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

• ChemBase ID: 212985
• Molecular Formular: C21H27N3O5S
• Molecular Mass: 433.52118
• Monoisotopic Mass: 433.16714198
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)C)C(C)C)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: CC([C@@H](C(=O)N[C@@H](C(=O)O)C)NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1)C
• InChI: InChI=1S/C21H27N3O5S/c1-10(2)14(16(25)22-11(3)20(28)29)23-17(26)15-21(4,5)30-19-13-9-7-6-8-12(13)18(27)24(15)19/h6-11,14-15,19H,1-5H3,(H,22,25)(H,23,26)(H,28,29)/t11-,14+,15-,19?/m1/s1
• InChIKey: HQMVLGSYKQQKMW-SMGREHJGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268895
• PubChem CID: 16404786

CALCULATED PROPERTIES

• Polarizability: 43.56301 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.5771544
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.18634413
• LogD (pH = 7.4): -1.619835
• Log P: 1.731049
• Molar Refractivity: 112.0416 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds