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

• ChemBase ID: 51223
• Molecular Formular: C22H19NO4S
• Molecular Mass: 393.45556
• Monoisotopic Mass: 393.10347909
• SMILES: C1(c2c(c3c1cccc3)cccc2)COC(=O)NC(C(=O)O)Cc1cscc1
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccsc1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H19NO4S/c24-21(25)20(11-14-9-10-28-13-14)23-22(26)27-12-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-10,13,19-20H,11-12H2,(H,23,26)(H,24,25)
• InChIKey: LSBZJMRHROCYGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(thiophen-3-yl)propanoic acid
• IUPAC Traditional name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(thiophen-3-yl)propanoic acid
• Synonyms: FMOC-DL-3-thienylalanine

Database IDs

• CAS Number: 678991-94-1
• MDL Number: MFCD06656862
• PubChem SID: 162055986
• PubChem CID: 4682183

CALCULATED PROPERTIES

• Acid pKa: 4.2163033
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1788173
• LogD (pH = 7.4): 1.459788
• Log P: 4.482085
• Molar Refractivity: 106.3019 cm^3
• Polarizability: 42.236645 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%