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

• ChemBase ID: 38693
• Molecular Formular: C20H22N2O4
• Molecular Mass: 354.39968
• Monoisotopic Mass: 354.15795719
• SMILES: CN(C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C
• Canonical SMILES: CN(C[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)C
• InChI: InChI=1S/C20H22N2O4/c1-22(2)11-18(19(23)24)21-20(25)26-12-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,17-18H,11-12H2,1-2H3,(H,21,25)(H,23,24)/t18-/m0/s1
• InChIKey: MLHXMAJLOUQRJN-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(dimethylamino)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-3-(dimethylamino)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: Fmoc-L-2-amino-3-(dimethylamino)-propionic acid

Database IDs

• CAS Number: 587880-86-2
• MDL Number: MFCD02682424
• PubChem SID: 161002000
• PubChem CID: 12086108

CALCULATED PROPERTIES

• Acid pKa: 2.859588
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.021808518
• LogD (pH = 7.4): -0.05386023
• Log P: -0.022198211
• Molar Refractivity: 97.8476 cm^3
• Polarizability: 39.20474 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false