(3S,4S)-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-hydroxy-6-methylheptanoic acid

• ChemBase ID: 39191
• Molecular Formular: C23H27NO5
• Molecular Mass: 397.46418
• Monoisotopic Mass: 397.18892297
• SMILES: C([C@@H]([C@H](CC(C)C)NC(=O)OCC1c2c(c3c1cccc3)cccc2)O)C(=O)O
• Canonical SMILES: CC(C[C@@H]([C@H](CC(=O)O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)C
• InChI: InChI=1S/C23H27NO5/c1-14(2)11-20(21(25)12-22(26)27)24-23(28)29-13-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19/h3-10,14,19-21,25H,11-13H2,1-2H3,(H,24,28)(H,26,27)/t20-,21-/m0/s1
• InChIKey: JGUYYODGVQXZAY-SFTDATJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-hydroxy-6-methylheptanoic acid
• IUPAC Traditional name: (3S,4S)-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-hydroxy-6-methylheptanoic acid
• Synonyms: Fmoc-Sta-OH; Fmoc-L-Statine

Database IDs

• CAS Number: 158257-40-0; 133565-45-4
• MDL Number: MFCD0006567; MFCD00065675
• PubChem SID: 161002498
• PubChem CID: 2756121

CALCULATED PROPERTIES

• Acid pKa: 4.23737
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.470532
• LogD (pH = 7.4): 0.74623126
• Log P: 3.7539158
• Molar Refractivity: 108.8375 cm^3
• Polarizability: 43.82159 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%