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

• ChemBase ID: 294438
• Molecular Formular: C35H42N4O7S
• Molecular Mass: 662.79558
• Monoisotopic Mass: 662.2774207
• SMILES: O=C(O)C[C@@H](NC(=O)OCC1c2c(c3c1cccc3)cccc2)CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2OC(C)(C)Cc2c1C
• Canonical SMILES: OC(=O)C[C@@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(O2)(C)C
• InChI: InChI=1S/C35H42N4O7S/c1-20-21(2)32(22(3)28-18-35(4,5)46-31(20)28)47(43,44)39-33(36)37-16-10-11-23(17-30(40)41)38-34(42)45-19-29-26-14-8-6-12-24(26)25-13-7-9-15-27(25)29/h6-9,12-15,23,29H,10-11,16-19H2,1-5H3,(H,38,42)(H,40,41)(H3,36,37,39)/t23-/m0/s1
• InChIKey: SPUZTADXOCHTJW-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-6-{3-[(2,2,4,6,7-pentamethyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]carbamimidamido}hexanoic acid
• IUPAC Traditional name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-6-[3-(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: 180679969
• PubChem CID: 2761510

CALCULATED PROPERTIES

• Acid pKa: 4.023249
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 4.364063
• LogD (pH = 7.4): 2.8462226
• Log P: 4.571781
• Molar Refractivity: 189.7744 cm^3
• Polarizability: 70.63695 Å^3
• Polar Surface Area: 166.91 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%