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

• ChemBase ID: 38405
• Molecular Formular: C31H36N4O7S
• Molecular Mass: 608.70514
• Monoisotopic Mass: 608.23047051
• SMILES: N(C(=N)NCCC[C@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)S(=O)(=O)c1c(c(c(cc1C)OC)C)C
• Canonical SMILES: COc1cc(C)c(c(c1C)C)S(=O)(=O)NC(=N)NCCC[C@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C31H36N4O7S/c1-18-16-27(41-4)19(2)20(3)28(18)43(39,40)35-30(32)33-15-9-14-26(29(36)37)34-31(38)42-17-25-23-12-7-5-10-21(23)22-11-6-8-13-24(22)25/h5-8,10-13,16,25-26H,9,14-15,17H2,1-4H3,(H,34,38)(H,36,37)(H3,32,33,35)/t26-/m1/s1
• InChIKey: LKGHIEITYHYVED-AREMUKBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-[3-(4-methoxy-2,3,6-trimethylbenzenesulfonyl)carbamimidamido]pentanoic acid
• IUPAC Traditional name: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-[3-(4-methoxy-2,3,6-trimethylbenzenesulfonyl)carbamimidamido]pentanoic acid
• Synonyms: Nα-Fmoc-Nω-(4-methoxy-2,3,6-trimethylbenzenesulfonyl)-D-arginine; Fmoc-D-Arg(Mtr)-OH; N-Alpha-Fmoc-N-g-(4-methoxy-2,3,6-trimethylbenzenesulfonyl)-D-arginine; Nα-Fmoc-Nω-(4-甲氧基-2,3,6-三甲基苯磺酰基)-D-精氨酸

Database IDs

• CAS Number: 120075-24-3
• MDL Number: MFCD00065616
• PubChem SID: 24845521; 161001712
• PubChem CID: 16211044

CALCULATED PROPERTIES

• Acid pKa: 3.3835523
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 3.233336
• LogD (pH = 7.4): 1.8649962
• Log P: 3.4642725
• Molar Refractivity: 172.7835 cm^3
• Polarizability: 64.08622 Å^3
• Polar Surface Area: 166.91 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C31H36N4O7S

DETAILS

Sigma Aldrich - 03591

General description
may contain ~5% (w/w) diisopropyl ether