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

• ChemBase ID: 135855
• Molecular Formular: C34H40N4O7S
• Molecular Mass: 658.69856462
• Monoisotopic Mass: 658.27003924
• SMILES: Cc1c(c(c(c2c1OC(C2)(C)C)C)S(=O)(=O)[15NH][13C](=[15NH])[15NH][13CH2][13CH2][13CH2][13C@@H]([13C](=O)O)[15NH]C(=O)OCC1c2ccccc2c2c1cccc2)C
• 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)CC(O2)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C34H40N4O7S/c1-19-20(2)30(21(3)26-17-34(4,5)45-29(19)26)46(42,43)38-32(35)36-16-10-15-28(31(39)40)37-33(41)44-18-27-24-13-8-6-11-22(24)23-12-7-9-14-25(23)27/h6-9,11-14,27-28H,10,15-18H2,1-5H3,(H,37,41)(H,39,40)(H3,35,36,38)/t28-/m0/s1/i10+1,15+1,16+1,28+1,31+1,32+1,35+1,36+1,37+1,38+1
• InChIKey: HNICLNKVURBTKV-NJBLHHMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-{1-[(2,2,4,6,7-pentamethyl-2,3-dihydro-1-benzofuran-5-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-[1-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ylsulfonyl)(^1^3C,^1^5N₃)carbamimidamido](1,2,3,4,5-^1^3C₅)pentanoic acid
• Synonyms: L-Arginine-13C6,15N4 Na-Fmoc-Nw-Pbf derivative; Fmoc-Arg(Pbf)-OH-13C6,15N4

Database IDs

• CAS Number: 1217461-89-6
• MDL Number: MFCD08702962
• PubChem SID: 162230126
• PubChem CID: 71309444

CALCULATED PROPERTIES

• Acid pKa: 3.3830805
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 3.9379342
• LogD (pH = 7.4): 2.5561059
• Log P: 4.237705
• Molar Refractivity: 185.1501 cm^3
• Polarizability: 68.79857 Å^3
• Polar Surface Area: 166.91 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+10

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % 13C; 98 atom % 15N
• Mol. Weight: mol wt 658.40 by atom % calculation
• Empirical Formula (Hill Notation): 13C6C28H4015N4O7S

DETAILS

Sigma Aldrich - 653659

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.