(2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(thiophen-2-yl)propanoic acid

• ChemBase ID: 38650
• Molecular Formular: C22H19NO4S
• Molecular Mass: 393.45556
• Monoisotopic Mass: 393.10347909
• SMILES: [C@@H](Cc1cccs1)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(N[C@@H](C(=O)O)Cc1cccs1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H19NO4S/c24-21(25)20(12-14-6-5-11-28-14)23-22(26)27-13-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-11,19-20H,12-13H2,(H,23,26)(H,24,25)/t20-/m1/s1
• InChIKey: PXBMQFMUHRNKTG-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(thiophen-2-yl)propanoic acid
• IUPAC Traditional name: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(thiophen-2-yl)propanoic acid
• Synonyms: 3-Thien-2-yl-L-alanine, N-FMOC protected; Fmoc-D-Thi-OH

Database IDs

• CAS Number: 130309-35-2; 201532-42-5
• MDL Number: MFCD00065677; MFCD00065676
• PubChem SID: 161001957
• PubChem CID: 2734454

CALCULATED PROPERTIES

• Acid pKa: 4.2070184
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3024793
• LogD (pH = 7.4): 1.5858558
• Log P: 4.614525
• Molar Refractivity: 106.1964 cm^3
• Polarizability: 42.238213 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false