(2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-5-methylhexanoic acid

• ChemBase ID: 797178
• Molecular Formular: C22H25NO4
• Molecular Mass: 367.4382
• Monoisotopic Mass: 367.17835829
• SMILES: C(=O)([C@H](CCC(C)C)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: CC(CC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)C
• InChI: InChI=1S/C22H25NO4/c1-14(2)11-12-20(21(24)25)23-22(26)27-13-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19/h3-10,14,19-20H,11-13H2,1-2H3,(H,23,26)(H,24,25)/t20-/m0/s1
• InChIKey: UJOQOPBFLFQOJJ-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-5-methylhexanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-methylhexanoic acid
• Synonyms: (S)-2-((((9H-fluoren-9-yl)Methoxy)carbonyl)aMino)-5-Methylhexanoic acid

Database IDs

• CAS Number: 180414-94-2

CALCULATED PROPERTIES

• Acid pKa: 3.9599268
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1960044
• LogD (pH = 7.4): 1.5623939
• Log P: 4.743996
• Molar Refractivity: 102.8517 cm^3
• Polarizability: 41.36471 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%