(1R,2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}cyclohexane-1-carboxylic acid

• ChemBase ID: 38438
• Molecular Formular: C22H23NO4
• Molecular Mass: 365.42232
• Monoisotopic Mass: 365.16270822
• SMILES: [C@@H]1([C@H](CCCC1)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
• Canonical SMILES: O=C(N[C@H]1CCCC[C@H]1C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H23NO4/c24-21(25)18-11-5-6-12-20(18)23-22(26)27-13-19-16-9-3-1-7-14(16)15-8-2-4-10-17(15)19/h1-4,7-10,18-20H,5-6,11-13H2,(H,23,26)(H,24,25)/t18-,20+/m1/s1
• InChIKey: NZMNDTGOODAUNI-QUCCMNQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1R,2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}cyclohexane-1-carboxylic acid
• Synonyms: (1R,2S)-Fmoc-Achc; Fmoc-1,2-cis-ACHC-OH; cis-2-(Fmoc-amino)-cyclohexanecarboxylic acid; 顺-2-(Fmoc-氨基)-环己烷羧酸

Database IDs

• CAS Number: 194471-85-7; 312965-06-3
• MDL Number: MFCD06410974; MFCD02682625
• PubChem SID: 161001745; 24857620
• PubChem CID: 1228190

CALCULATED PROPERTIES

• Acid pKa: 4.267492
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.921461
• LogD (pH = 7.4): 1.1900724
• Log P: 4.176492
• Molar Refractivity: 101.0987 cm^3
• Polarizability: 40.633385 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC)
• Grade: purum
• Empirical Formula (Hill Notation): C22H23NO4