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

• ChemBase ID: 211043
• Molecular Formular: C19H23N3O5S
• Molecular Mass: 405.46802
• Monoisotopic Mass: 405.13584185
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)C)C)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: O=C([C@@H](NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1)C)N[C@@H](C(=O)O)C
• InChI: InChI=1S/C19H23N3O5S/c1-9(14(23)21-10(2)18(26)27)20-15(24)13-19(3,4)28-17-12-8-6-5-7-11(12)16(25)22(13)17/h5-10,13,17H,1-4H3,(H,20,24)(H,21,23)(H,26,27)/t9-,10+,13+,17?/m0/s1
• InChIKey: PPXBNKSAYXGKND-FYUWVWHDSA-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}propanamido]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}propanamido]propanoic acid

Database IDs

• PubChem SID: 164266953
• PubChem CID: 16403625

CALCULATED PROPERTIES

• Acid pKa: 3.4351327
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2103934
• LogD (pH = 7.4): -2.5502186
• Log P: 0.8435538
• Molar Refractivity: 103.046 cm^3
• Polarizability: 39.904205 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds