(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-[3-(2,4,6-trimethylbenzenesulfonyl)carbamimidamido]pentanoic acid

• ChemBase ID: 38403
• Molecular Formular: C30H34N4O6S
• Molecular Mass: 578.67916
• Monoisotopic Mass: 578.21990583
• SMILES: [C@H](NC(=O)OCC1c2c(c3c1cccc3)cccc2)(CCCNC(=N)NS(=O)(=O)c1c(cc(cc1C)C)C)C(=O)O
• Canonical SMILES: N=C(NS(=O)(=O)c1c(C)cc(cc1C)C)NCCC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C30H34N4O6S/c1-18-15-19(2)27(20(3)16-18)41(38,39)34-29(31)32-14-8-13-26(28(35)36)33-30(37)40-17-25-23-11-6-4-9-21(23)22-10-5-7-12-24(22)25/h4-7,9-12,15-16,25-26H,8,13-14,17H2,1-3H3,(H,33,37)(H,35,36)(H3,31,32,34)/t26-/m0/s1
• InChIKey: JHMUQIZIPLJEHW-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-[3-(2,4,6-trimethylbenzenesulfonyl)carbamimidamido]pentanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-[3-(2,4,6-trimethylbenzenesulfonyl)carbamimidamido]pentanoic acid
• Synonyms: Nα-Fmoc-Nω-(mesitylene-2-sulfonyl)-L-arginine; Fmoc-Arg(Mts)-OH; N-Alpha-Fmoc-N-g-(mesitylene-2-sulfonyl)-L-arginine; Nα-Fmoc-Nω-(均三甲苯-2-磺酰基)-L-精氨酸

Database IDs

• CAS Number: 88743-97-9
• MDL Number: MFCD00153352
• Beilstein Number: 7787250
• PubChem SID: 161001710; 24871161
• PubChem CID: 3010427

CALCULATED PROPERTIES

• Acid pKa: 3.3807569
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 3.4339993
• LogD (pH = 7.4): 2.105246
• Log P: 3.5731916
• Molar Refractivity: 166.3203 cm^3
• Polarizability: 61.55625 Å^3
• Polar Surface Area: 157.68 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D -2.5±1°, c = 1.4% in methylene chloride

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: ≥96.0% (HPLC)
• Empirical Formula (Hill Notation): C30H34N4O6S