(3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(thiophen-2-yl)butanoic acid

• ChemBase ID: 39395
• Molecular Formular: C23H21NO4S
• Molecular Mass: 407.48214
• Monoisotopic Mass: 407.11912916
• SMILES: c1(C[C@H](CC(=O)O)NC(=O)OCC2c3c(c4c2cccc4)cccc3)cccs1
• Canonical SMILES: O=C(N[C@H](Cc1cccs1)CC(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H21NO4S/c25-22(26)13-15(12-16-6-5-11-29-16)24-23(27)28-14-21-19-9-3-1-7-17(19)18-8-2-4-10-20(18)21/h1-11,15,21H,12-14H2,(H,24,27)(H,25,26)/t15-/m1/s1
• InChIKey: BESSJJJDKGERSD-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(thiophen-2-yl)butanoic acid
• IUPAC Traditional name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(thiophen-2-yl)butanoic acid
• Synonyms: Fmoc-(R)-3-amino-4-(2-thienyl)-butyric acid

Database IDs

• MDL Number: MFCD01860985
• PubChem SID: 161002702
• PubChem CID: 2761684

CALCULATED PROPERTIES

• Acid pKa: 4.6914887
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8289247
• LogD (pH = 7.4): 2.0510724
• Log P: 4.6993484
• Molar Refractivity: 110.8207 cm^3
• Polarizability: 44.079365 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false