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

• ChemBase ID: 38406
• Molecular Formular: C34H40N4O7S
• Molecular Mass: 648.769
• Monoisotopic Mass: 648.26177064
• SMILES: N(C(=N)NCCC[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)CCCNC(=N)NS(=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-/m1/s1
• InChIKey: HNICLNKVURBTKV-MUUNZHRXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-{1-[(2,2,4,6,7-pentamethyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]carbamimidamido}pentanoic acid
• IUPAC Traditional name: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-[1-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ylsulfonyl)carbamimidamido]pentanoic acid
• Synonyms: Nα-Fmoc-Nω-(2,2,4,6,7-pentamethyldihydrobenzofuran-5-sulfonyl)-D-arginine; Nα-Fmoc-Nω-Pbf-D-arginine; Fmoc-D-Arg(Pbf)-OH; N-Alpha-Fmoc-N-g-(2,2,4,6,7-pentamethyl-dihydrobenzofuran-5-sulfonyl)-D-arginine; Nα-Fmoc-Nω-(2,2,4,6,7-五甲基二氢苯并呋喃-5-磺酰基)-D-精氨酸; Nα-Fmoc-Nω-Pbf-D-精氨酸

Database IDs

• CAS Number: 187618-60-6
• MDL Number: MFCD00237010
• Beilstein Number: 9537282
• PubChem SID: 161001713; 24870910
• PubChem CID: 46737258

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

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C34H40N4O7S

DETAILS

Sigma Aldrich - 47348

Packaging
1 g in poly tube