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

• ChemBase ID: 38728
• Molecular Formular: C19H20N4O4
• Molecular Mass: 368.3865
• Monoisotopic Mass: 368.14845514
• SMILES: C(=N)(NC[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)N
• Canonical SMILES: NC(=N)NC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C19H20N4O4/c20-18(21)22-9-16(17(24)25)23-19(26)27-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-16H,9-10H2,(H,23,26)(H,24,25)(H4,20,21,22)/t16-/m0/s1
• InChIKey: ZDDPAQOOCDZPCG-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02682426
• PubChem SID: 161002035
• PubChem CID: 46737312

CALCULATED PROPERTIES

• Polarizability: 38.84485 Å^3
• Polar Surface Area: 137.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.567739
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -0.09135833
• LogD (pH = 7.4): -0.087236024
• Log P: -0.087229796
• Molar Refractivity: 108.4929 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false