(3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(4-methylphenyl)butanoic acid

• ChemBase ID: 38627
• Molecular Formular: C26H25NO4
• Molecular Mass: 415.481
• Monoisotopic Mass: 415.17835829
• SMILES: c1c(ccc(c1)C[C@@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C
• Canonical SMILES: OC(=O)C[C@H](Cc1ccc(cc1)C)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H25NO4/c1-17-10-12-18(13-11-17)14-19(15-25(28)29)27-26(30)31-16-24-22-8-4-2-6-20(22)21-7-3-5-9-23(21)24/h2-13,19,24H,14-16H2,1H3,(H,27,30)(H,28,29)/t19-/m0/s1
• InChIKey: YDTDVZCEZPHDPY-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(4-methylphenyl)butanoic acid
• IUPAC Traditional name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(4-methylphenyl)butanoic acid
• Synonyms: Fmoc-(S)-3-amino-4-(4-methylphenyl)-butyric acid

Database IDs

• CAS Number: 270062-97-0
• MDL Number: MFCD01861027
• PubChem SID: 161001934
• PubChem CID: 2761608

CALCULATED PROPERTIES

• Acid pKa: 4.422212
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1887636
• LogD (pH = 7.4): 2.4291081
• Log P: 5.299888
• Molar Refractivity: 118.8616 cm^3
• Polarizability: 47.210392 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false