(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-{3-[(2,2,5,7,8-pentamethyl-3,4-dihydro-2H-1-benzopyran-6-yl)sulfonyl](13C,15N3)carbamimidamido}(1,2,3,4,5-13C5)pentanoic acid

• ChemBase ID: 38402
• Molecular Formular: C35H42N4O7S
• Molecular Mass: 672.72514462
• Monoisotopic Mass: 672.2856893
• SMILES: [15NH]([13C](=[15NH])[15NH]S(=O)(=O)c1c(c2c(c(c1C)C)OC(CC2)(C)C)C)[13CH2][13CH2][13CH2][13C@H]([15NH]C(=O)OCC1c2c(c3c1cccc3)cccc2)[13C](=O)O
• Canonical SMILES: O=C([15NH][13C@H]([13C](=O)O)[13CH2][13CH2][13CH2][15NH][13C](=[15NH])[15NH]S(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(O2)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C35H42N4O7S/c1-20-21(2)31(22(3)23-16-17-35(4,5)46-30(20)23)47(43,44)39-33(36)37-18-10-15-29(32(40)41)38-34(42)45-19-28-26-13-8-6-11-24(26)25-12-7-9-14-27(25)28/h6-9,11-14,28-29H,10,15-19H2,1-5H3,(H,38,42)(H,40,41)(H3,36,37,39)/t29-/m0/s1/i10+1,15+1,18+1,29+1,32+1,33+1,36+1,37+1,38+1,39+1
• InChIKey: QTWZCODKTSUZJN-XPUTXKMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-{3-[(2,2,5,7,8-pentamethyl-3,4-dihydro-2H-1-benzopyran-6-yl)sulfonyl](^1^3C,^1^5N₃)carbamimidamido}(1,2,3,4,5-^1^3C₅)pentanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-{3-[(2,2,5,7,8-pentamethyl-3,4-dihydro-2H-1-benzopyran-6-yl)sulfonyl](^1^3C,^1^5N₃)carbamimidamido}(1,2,3,4,5-^1^3C₅)pentanoic acid
• Synonyms: Fmoc-Arg(Pbf)-OH (U-13C6, U-15N4)

Database IDs

• MDL Number: MFCD08702962
• PubChem SID: 161001709
• PubChem CID: 70789246

CALCULATED PROPERTIES

• Acid pKa: 3.383844
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 4.3747754
• LogD (pH = 7.4): 2.9910111
• Log P: 4.692271
• Molar Refractivity: 189.7511 cm^3
• Polarizability: 70.63851 Å^3
• Polar Surface Area: 166.91 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false