(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-methylhept-6-enoic acid

• ChemBase ID: 289667
• Molecular Formular: C23H25NO4
• Molecular Mass: 379.4489
• Monoisotopic Mass: 379.17835829
• SMILES: C=CCCC[C@](C)(NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
• Canonical SMILES: C=CCCC[C@@](C(=O)O)(NC(=O)OCC1c2ccccc2c2c1cccc2)C
• InChI: InChI=1S/C23H25NO4/c1-3-4-9-14-23(2,21(25)26)24-22(27)28-15-20-18-12-7-5-10-16(18)17-11-6-8-13-19(17)20/h3,5-8,10-13,20H,1,4,9,14-15H2,2H3,(H,24,27)(H,25,26)/t23-/m0/s1
• InChIKey: MRJFPZWLOJOINV-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-methylhept-6-enoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-methylhept-6-enoic acid
• Synonyms: (S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-2-methylhept-6-enoic acid

Database IDs

• CAS Number: 288617-73-2
• MDL Number: MFCD09879888
• PubChem SID: 180675198
• PubChem CID: 45489833

CALCULATED PROPERTIES

• Acid pKa: 3.9292653
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4528232
• LogD (pH = 7.4): 1.8320974
• Log P: 5.0303235
• Molar Refractivity: 107.6615 cm^3
• Polarizability: 42.969418 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%