(2S)-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]-3-methylbutanoic acid

• ChemBase ID: 215954
• Molecular Formular: C23H31N3O5S
• Molecular Mass: 461.57434
• Monoisotopic Mass: 461.19844211
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: CC([C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1)C
• InChI: InChI=1S/C23H31N3O5S/c1-11(2)15(18(27)25-16(12(3)4)22(30)31)24-19(28)17-23(5,6)32-21-14-10-8-7-9-13(14)20(29)26(17)21/h7-12,15-17,21H,1-6H3,(H,24,28)(H,25,27)(H,30,31)/t15-,16-,17+,21?/m0/s1
• InChIKey: RSVJXHSBPKCIEB-VREBPVJHSA-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}-3-methylbutanamido]-3-methylbutanoic 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}-3-methylbutanamido]-3-methylbutanoic acid

Database IDs

• PubChem SID: 164271864
• PubChem CID: 16406453

CALCULATED PROPERTIES

• Acid pKa: 3.6891994
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.80930024
• LogD (pH = 7.4): -0.6912552
• Log P: 2.618544
• Molar Refractivity: 121.0372 cm^3
• Polarizability: 47.226406 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds