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

• ChemBase ID: 38404
• Molecular Formular: C28H30N4O6S
• Molecular Mass: 550.626
• Monoisotopic Mass: 550.1886057
• SMILES: N(C(=N)NCCC[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)S(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: N=C(NS(=O)(=O)c1ccc(cc1)C)NCCC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C28H30N4O6S/c1-18-12-14-19(15-13-18)39(36,37)32-27(29)30-16-6-11-25(26(33)34)31-28(35)38-17-24-22-9-4-2-7-20(22)21-8-3-5-10-23(21)24/h2-5,7-10,12-15,24-25H,6,11,16-17H2,1H3,(H,31,35)(H,33,34)(H3,29,30,32)/t25-/m0/s1
• InChIKey: JRRARHJPRLAGNT-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-[3-(4-methylbenzenesulfonyl)carbamimidamido]pentanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-[3-(4-methylbenzenesulfonyl)carbamimidamido]pentanoic acid
• Synonyms: Nα-Fmoc-Nω-tosyl-L-arginine; Fmoc-Arg(Tos)-OH; N-Alpha-Fmoc-N-g-tosyl-L-arginine; N-α-FMOC-N-omega-TOSYL-L-ARGININE; Nα-芴甲氧羰基-Nω-甲苯磺酰基-L-精氨酸

Database IDs

• CAS Number: 83792-47-6
• MDL Number: MFCD00063331
• Beilstein Number: 5198802
• PubChem SID: 24871114; 161001711
• PubChem CID: 3010412

CALCULATED PROPERTIES

• Acid pKa: 3.3660395
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 2.4341216
• LogD (pH = 7.4): 1.1534861
• Log P: 2.541771
• Molar Refractivity: 156.2379 cm^3
• Polarizability: 58.028084 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 -6.0±1°, c = 1% in DMF

Safety Information

• Storage Condition: 0°C
• 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: ≥95.0% (HPLC)
• Empirical Formula (Hill Notation): C28H30N4O6S

DETAILS

Sigma Aldrich - 47534

Packaging
1 g in poly tube