1-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}cyclopentane-1-carboxylic acid

• ChemBase ID: 38493
• Molecular Formular: C21H21NO4
• Molecular Mass: 351.39574
• Monoisotopic Mass: 351.14705816
• SMILES: C1CCCC1(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(NC1(CCCC1)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H21NO4/c23-19(24)21(11-5-6-12-21)22-20(25)26-13-18-16-9-3-1-7-14(16)15-8-2-4-10-17(15)18/h1-4,7-10,18H,5-6,11-13H2,(H,22,25)(H,23,24)
• InChIKey: IECZEINPZOFWNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}cyclopentane-1-carboxylic acid
• Synonyms: Fmoc-cycloleucine; 1-(Fmoc-amino)cyclopentanecarboxylic acid; Fmoc-1-aminocyclopentane-1-carboxylic acid; 1-芴甲氧羰酰基-1-氨基环戊烷羧酸; Fmoc-1-氨基环戊烷羧酸

Database IDs

• CAS Number: 117322-30-2
• MDL Number: MFCD01074696
• Beilstein Number: 5995036
• PubChem SID: 24871081; 161001800
• PubChem CID: 978345

CALCULATED PROPERTIES

• Acid pKa: 3.7649553
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3233528
• LogD (pH = 7.4): 0.78127533
• Log P: 4.059402
• Molar Refractivity: 96.5362 cm^3
• Polarizability: 38.790695 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥94% (HPLC); 95%
• Empirical Formula (Hill Notation): C21H21NO4

DETAILS

Sigma Aldrich - 47512

Packaging
5 g in poly bottle