(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-6-{1-[(2,2,4,6,7-pentamethyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]carbamimidamido}hexanoic acid

• ChemBase ID: 38409
• Molecular Formular: C35H42N4O7S
• Molecular Mass: 662.79558
• Monoisotopic Mass: 662.2774207
• SMILES: N(C(=N)NCCCC[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)S(=O)(=O)c1c(c(c2c(c1C)CC(O2)(C)C)C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(O2)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C35H42N4O7S/c1-20-21(2)31(22(3)27-18-35(4,5)46-30(20)27)47(43,44)39-33(36)37-17-11-10-16-29(32(40)41)38-34(42)45-19-28-25-14-8-6-12-23(25)24-13-7-9-15-26(24)28/h6-9,12-15,28-29H,10-11,16-19H2,1-5H3,(H,38,42)(H,40,41)(H3,36,37,39)/t29-/m0/s1
• InChIKey: DOGZBRBJANHMLA-LJAQVGFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-6-{1-[(2,2,4,6,7-pentamethyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]carbamimidamido}hexanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-6-[1-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ylsulfonyl)carbamimidamido]hexanoic acid
• Synonyms: Fmoc-HomoArg(Pbf)-OH

Database IDs

• CAS Number: 401915-53-5
• MDL Number: MFCD03093571
• PubChem SID: 161001716
• PubChem CID: 46735199

CALCULATED PROPERTIES

• Acid pKa: 3.6192462
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 4.4742293
• LogD (pH = 7.4): 3.041208
• Log P: 4.746849
• Molar Refractivity: 189.7511 cm^3
• Polarizability: 70.63695 Å^3
• Polar Surface Area: 166.91 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false