(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-(thiophen-2-yl)acetic acid

• ChemBase ID: 38669
• Molecular Formular: C21H17NO4S
• Molecular Mass: 379.42898
• Monoisotopic Mass: 379.08782903
• SMILES: c1csc(c1)[C@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(N[C@H](c1cccs1)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H17NO4S/c23-20(24)19(18-10-5-11-27-18)22-21(25)26-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17/h1-11,17,19H,12H2,(H,22,25)(H,23,24)/t19-/m1/s1
• InChIKey: DOQXSEXNUPRHPV-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-(thiophen-2-yl)acetic acid
• IUPAC Traditional name: (S)-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(thiophen-2-yl)acetic acid
• Synonyms: Fmoc-D-(2-thienyl)glycine

Database IDs

• CAS Number: 28044-76-0
• MDL Number: MFCD07371939
• PubChem SID: 161001976
• PubChem CID: 40787463

CALCULATED PROPERTIES

• Acid pKa: 4.026228
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.841546
• LogD (pH = 7.4): 1.18203
• Log P: 4.325864
• Molar Refractivity: 101.331 cm^3
• Polarizability: 40.396854 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false