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

• ChemBase ID: 211105
• Molecular Formular: C15H15N3O5S
• Molecular Mass: 349.3617
• Monoisotopic Mass: 349.0732416
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)N[C@@H](CC(=O)N)C(=O)O)cccc3
• Canonical SMILES: NC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H]1CSC2N1C(=O)c1c2cccc1
• InChI: InChI=1S/C15H15N3O5S/c16-11(19)5-9(15(22)23)17-12(20)10-6-24-14-8-4-2-1-3-7(8)13(21)18(10)14/h1-4,9-10,14H,5-6H2,(H2,16,19)(H,17,20)(H,22,23)/t9-,10-,14?/m0/s1
• InChIKey: BXHVGYUSWSVSIY-SRQCHHPUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267015
• PubChem CID: 16403663

CALCULATED PROPERTIES

• Acid pKa: 3.2853308
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.9109552
• LogD (pH = 7.4): -4.1433544
• Log P: -0.714185
• Molar Refractivity: 84.6048 cm^3
• Polarizability: 32.60336 Å^3
• Polar Surface Area: 129.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds