(2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-[1-(4-methylbenzenesulfonyl)-1H-imidazol-4-yl]propanoic acid

• ChemBase ID: 796647
• Molecular Formular: C28H25N3O6S
• Molecular Mass: 531.5796
• Monoisotopic Mass: 531.14640654
• SMILES: C(=O)([C@H](Cc1ncn(c1)S(=O)(=O)c1ccc(cc1)C)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ncn(c1)S(=O)(=O)c1ccc(cc1)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C28H25N3O6S/c1-18-10-12-20(13-11-18)38(35,36)31-15-19(29-17-31)14-26(27(32)33)30-28(34)37-16-25-23-8-4-2-6-21(23)22-7-3-5-9-24(22)25/h2-13,15,17,25-26H,14,16H2,1H3,(H,30,34)(H,32,33)/t26-/m0/s1
• InChIKey: PHAKSHNECOECCD-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-[1-(4-methylbenzenesulfonyl)-1H-imidazol-4-yl]propanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[1-(4-methylbenzenesulfonyl)imidazol-4-yl]propanoic acid
• Synonyms: (S)-2-((((9H-Fluoren-9-yl)Methoxy)carbonyl)aMino)-3-(1-tosyl-1H-iMidazol-4-yl)propanoic acid

Database IDs

• CAS Number: 112380-10-6

CALCULATED PROPERTIES

• Acid pKa: 2.9707394
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7413695
• LogD (pH = 7.4): 0.6046388
• Log P: 3.2314637
• Molar Refractivity: 139.6346 cm^3
• Polarizability: 55.89405 Å^3
• Polar Surface Area: 127.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%