(2S)-5-(1,1-dimethylcarbamimidamido)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanoic acid

• ChemBase ID: 38732
• Molecular Formular: C23H28N4O4
• Molecular Mass: 424.49282
• Monoisotopic Mass: 424.2110554
• SMILES: N(C)(C(=N)NCCC[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCCNC(=N)N(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H28N4O4/c1-27(2)22(24)25-13-7-12-20(21(28)29)26-23(30)31-14-19-17-10-5-3-8-15(17)16-9-4-6-11-18(16)19/h3-6,8-11,19-20H,7,12-14H2,1-2H3,(H2,24,25)(H,26,30)(H,28,29)/t20-/m0/s1
• InChIKey: QXAXLSMKNHJDNM-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-(1,1-dimethylcarbamimidamido)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanoic acid
• IUPAC Traditional name: (2S)-5-(1,1-dimethylcarbamimidamido)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanoic acid
• Synonyms: Fmoc-Nw,w-dimethyl-L-arginine (asymmetrical)

Database IDs

• CAS Number: 268564-10-9
• MDL Number: MFCD00672718
• PubChem SID: 161002039
• PubChem CID: 46737315

CALCULATED PROPERTIES

• Acid pKa: 3.5997396
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.0252317
• LogD (pH = 7.4): 1.0296752
• Log P: 1.0297067
• Molar Refractivity: 128.0722 cm^3
• Polarizability: 46.203053 Å^3
• Polar Surface Area: 114.75 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false