(2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(thian-4-yl)propanoic acid

• ChemBase ID: 813177
• Molecular Formular: C23H25NO4S
• Molecular Mass: 411.5139
• Monoisotopic Mass: 411.15042929
• SMILES: N([C@@H](CC1CCSCC1)C(=O)O)C(=O)OCC1c2ccccc2c2ccccc12
• Canonical SMILES: O=C(N[C@H](C(=O)O)CC1CCSCC1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H25NO4S/c25-22(26)21(13-15-9-11-29-12-10-15)24-23(27)28-14-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,15,20-21H,9-14H2,(H,24,27)(H,25,26)/t21-/m0/s1
• InChIKey: OAACTUKPTVPBTI-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(thian-4-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(thian-4-yl)propanoic acid
• Synonyms: N-[(9H-FLUOREN-9-YLMETHOXY)CARBONYL]-3-(TETRAHYDRO-2H-THIOPYRAN-4-YL)ALANINE

CALCULATED PROPERTIES

• Acid pKa: 3.8716638
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7353666
• LogD (pH = 7.4): 1.1403848
• Log P: 4.368385
• Molar Refractivity: 113.7776 cm^3
• Polarizability: 45.536198 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%