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

• ChemBase ID: 215815
• Molecular Formular: C28H33N3O5S
• Molecular Mass: 523.64372
• Monoisotopic Mass: 523.21409217
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc2ccccc2)CC(C)C)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1)C
• InChI: InChI=1S/C28H33N3O5S/c1-16(2)14-20(23(32)30-21(27(35)36)15-17-10-6-5-7-11-17)29-24(33)22-28(3,4)37-26-19-13-9-8-12-18(19)25(34)31(22)26/h5-13,16,20-22,26H,14-15H2,1-4H3,(H,29,33)(H,30,32)(H,35,36)/t20-,21-,22+,26?/m0/s1
• InChIKey: PZFUOFXCIAKGCY-JJYZUEOJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271725
• PubChem CID: 16406361

CALCULATED PROPERTIES

• Acid pKa: 3.746126
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9997463
• LogD (pH = 7.4): 0.46768633
• Log P: 3.7539904
• Molar Refractivity: 141.3386 cm^3
• Polarizability: 54.940704 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds