1-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

• ChemBase ID: 39494
• Molecular Formular: C26H23NO4
• Molecular Mass: 413.46512
• Monoisotopic Mass: 413.16270822
• SMILES: c1ccc2c(c1)C(CCC2)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(NC1(CCCc2c1cccc2)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H23NO4/c28-24(29)26(15-7-9-17-8-1-6-14-23(17)26)27-25(30)31-16-22-20-12-4-2-10-18(20)19-11-3-5-13-21(19)22/h1-6,8,10-14,22H,7,9,15-16H2,(H,27,30)(H,28,29)
• InChIKey: KPLHSCIAHSZYFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid; 1-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
• IUPAC Traditional name: 1-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3,4-dihydro-2H-naphthalene-1-carboxylic acid
• Synonyms: Fmoc-1-amino-1,2,3,4-tetrahydro-naphthalene-1-carboxylic acid

Database IDs

• MDL Number: MFCD04115524
• PubChem SID: 161002801
• PubChem CID: 45026942

CALCULATED PROPERTIES

• Acid pKa: 3.7243164
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6426525
• LogD (pH = 7.4): 2.1224532
• Log P: 5.417966
• Molar Refractivity: 116.9174 cm^3
• Polarizability: 46.47129 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%