(2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid

• ChemBase ID: 38676
• Molecular Formular: C19H19NO4
• Molecular Mass: 325.35846
• Monoisotopic Mass: 325.13140809
• SMILES: [C@@H](CC)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: CC[C@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C19H19NO4/c1-2-17(18(21)22)20-19(23)24-11-16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16/h3-10,16-17H,2,11H2,1H3,(H,20,23)(H,21,22)/t17-/m1/s1
• InChIKey: XQIRYUNKLVPVRR-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• Synonyms: Fmoc-D-alpha-aminobutyric acid

Database IDs

• CAS Number: 170642-27-0
• MDL Number: MFCD00270336
• PubChem SID: 161001983
• PubChem CID: 853017

CALCULATED PROPERTIES

• Acid pKa: 3.8016675
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8672544
• LogD (pH = 7.4): 0.3062234
• Log P: 3.5678394
• Molar Refractivity: 89.1011 cm^3
• Polarizability: 35.835766 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false