(2S)-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: 38398
• 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-/m0/s1
• InChIKey: HNICLNKVURBTKV-NDEPHWFRSA-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]carbamimidamido}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)carbamimidamido]pentanoic acid
• Synonyms: Nα-Fmoc-Nω-(2,2,4,6,7-pentamethyldihydrobenzofuran-5-sulfonyl)-L-arginine; Nα-Fmoc-Nω-Pbf-L-arginine; (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-[1-(2,2,4,6,7-pentamethyl-2,3-dihydro-1-benzofuran-5-sulfonyl)carbamimidamido]pentanoic acid; N-Alpha-Fmoc-N-g-(2,2,4,6,7-pentamethyl-dihydrobenzofuran-5-sulfonyl)-L-arginine; Fmoc-Arg(Pbf)-OH; Nα-Fmoc-Nω-Pbf-L-精氨酸; Nα-芴甲氧羰酰基-Nω-(2,2,4,6,7-五甲基二氢苯并呋喃-5-磺酰)-L-精氨酸

Database IDs

• CAS Number: 154445-77-9
• MDL Number: MFCD00235804
• Beilstein Number: 8302671
• PubChem SID: 24870912; 24894980; 161001705
• PubChem CID: 11354259

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

• Optical Rotation: [α]/D -5.5±1.0°, c = 1 in DMF
• Hydrophobicity(logP): 5.685

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1; 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-36
• TSCA Listed: false
• 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
• Storage Temperature: -20°C

Product Information

• Purity: ≥98.0% (HPLC); 95%
• Empirical Formula (Hill Notation): C34H40N4O7S

DETAILS

Sigma Aldrich - 47349

Packaging
5, 25 g in poly bottle