2-(2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-1,3-thiazol-4-yl)acetic acid

• ChemBase ID: 39499
• Molecular Formular: C20H16N2O4S
• Molecular Mass: 380.41704
• Monoisotopic Mass: 380.083078
• SMILES: c1(csc(n1)NC(=O)OCC1c2c(c3c1cccc3)cccc2)CC(=O)O
• Canonical SMILES: OC(=O)Cc1csc(n1)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C20H16N2O4S/c23-18(24)9-12-11-27-19(21-12)22-20(25)26-10-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,11,17H,9-10H2,(H,23,24)(H,21,22,25)
• InChIKey: RTIINXFRJDUAMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-1,3-thiazol-4-yl)acetic acid
• IUPAC Traditional name: (2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-1,3-thiazol-4-yl)acetic acid
• Synonyms: Fmoc-2-aminothiazole-4-acetic acid

Database IDs

• MDL Number: MFCD02682395
• PubChem SID: 161002806
• PubChem CID: 46737462

CALCULATED PROPERTIES

• Acid pKa: 3.5134676
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3954663
• LogD (pH = 7.4): 1.0087725
• Log P: 4.3827796
• Molar Refractivity: 101.1743 cm^3
• Polarizability: 39.530346 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