2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-(1,3-thiazol-2-yl)acetic acid

• ChemBase ID: 38682
• Molecular Formular: C20H16N2O4S
• Molecular Mass: 380.41704
• Monoisotopic Mass: 380.083078
• SMILES: n1ccsc1C(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(NC(c1nccs1)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C20H16N2O4S/c23-19(24)17(18-21-9-10-27-18)22-20(25)26-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-10,16-17H,11H2,(H,22,25)(H,23,24)
• InChIKey: WSMJGKBXDVPSJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-(1,3-thiazol-2-yl)acetic acid
• IUPAC Traditional name: {[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(1,3-thiazol-2-yl)acetic acid
• Synonyms: Fmoc-DL-(2-thiazoyl)glycine

Database IDs

• MDL Number: MFCD09750508
• PubChem SID: 161001989
• PubChem CID: 46737302

CALCULATED PROPERTIES

• Acid pKa: 3.6618547
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.588721
• LogD (pH = 7.4): 0.119318105
• Log P: 3.314868
• Molar Refractivity: 99.1267 cm^3
• Polarizability: 39.5325 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false