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

• ChemBase ID: 212838
• Molecular Formular: C21H25N3O5S
• Molecular Mass: 431.5053
• Monoisotopic Mass: 431.15149192
• SMILES: N12C(SC([C@H]2C(=O)N[C@H](C(=O)N2[C@H](C(=O)O)CCC2)C)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1)C
• InChI: InChI=1S/C21H25N3O5S/c1-11(17(26)23-10-6-9-14(23)20(28)29)22-16(25)15-21(2,3)30-19-13-8-5-4-7-12(13)18(27)24(15)19/h4-5,7-8,11,14-15,19H,6,9-10H2,1-3H3,(H,22,25)(H,28,29)/t11-,14-,15+,19?/m0/s1
• InChIKey: NNNPVAYTYDQJFO-WRXJKDNKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268748
• PubChem CID: 16404693

CALCULATED PROPERTIES

• Acid pKa: 3.472139
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.90222937
• LogD (pH = 7.4): -2.2673092
• Log P: 1.1162194
• Molar Refractivity: 110.7351 cm^3
• Polarizability: 42.849236 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds