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

• ChemBase ID: 287428
• Molecular Formular: C22H19NO4S
• Molecular Mass: 393.45556
• Monoisotopic Mass: 393.10347909
• SMILES: C[C@H](N(C(=O)OCC1c2c(c3c1cccc3)cccc2)c1cccs1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H](N(c1cccs1)C(=O)OCC1c2ccccc2c2c1cccc2)C
• InChI: InChI=1S/C22H19NO4S/c1-14(21(24)25)23(20-11-6-12-28-20)22(26)27-13-19-17-9-4-2-7-15(17)16-8-3-5-10-18(16)19/h2-12,14,19H,13H2,1H3,(H,24,25)/t14-/m0/s1
• InChIKey: OSWMDPPZIJSRAP-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](thiophen-2-yl)amino}propanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](thiophen-2-yl)amino}propanoic acid
• Synonyms: (S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)(thiophen-2-yl)amino)propanoic acid

Database IDs

• CAS Number: 130309-35-2
• MDL Number: MFCD00065676
• PubChem SID: 180672959
• PubChem CID: 52987781

CALCULATED PROPERTIES

• Acid pKa: 4.2636266
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6147256
• LogD (pH = 7.4): 1.8842171
• Log P: 4.8733897
• Molar Refractivity: 105.5171 cm^3
• Polarizability: 42.235653 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%