(2S)-3-cyclohexyl-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 38661
• Molecular Formular: C24H27NO4
• Molecular Mass: 393.47548
• Monoisotopic Mass: 393.19400835
• SMILES: [C@H](CC1CCCCC1)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)O)CC1CCCCC1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H27NO4/c26-23(27)22(14-16-8-2-1-3-9-16)25-24(28)29-15-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h4-7,10-13,16,21-22H,1-3,8-9,14-15H2,(H,25,28)(H,26,27)/t22-/m0/s1
• InChIKey: HIJAUEZBPWTKIV-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-cyclohexyl-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-3-cyclohexyl-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: Fmoc-3-cyclohexyl-L-alanine; Fmoc-Cha-OH; Fmoc-beta-cyclohexyl-L-alanine; N-芴甲氧羰基-3-环己基-L-丙氨酸

Database IDs

• CAS Number: 135673-97-1
• MDL Number: MFCD00065614
• Beilstein Number: 7052264
• PubChem SID: 161001968; 24870875
• PubChem CID: 978326

CALCULATED PROPERTIES

• Acid pKa: 3.9593003
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6208134
• LogD (pH = 7.4): 1.9874604
• Log P: 5.1694074
• Molar Refractivity: 110.2515 cm^3
• Polarizability: 44.319756 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C24H27NO4

DETAILS

Sigma Aldrich - 47314

Packaging
1 g in poly bottle