(3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-6-{3-[(2,2,5,7,8-pentamethyl-3,4-dihydro-2H-1-benzopyran-6-yl)sulfonyl]carbamimidamido}hexanoic acid

• ChemBase ID: 157905
• Molecular Formular: C36H44N4O7S
• Molecular Mass: 676.82216
• Monoisotopic Mass: 676.29307077
• SMILES: Cc1c(c(c(c2c1OC(CC2)(C)C)C)S(=O)(=O)NC(=N)NCCC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)C
• Canonical SMILES: OC(=O)C[C@@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(O2)(C)C
• InChI: InChI=1S/C36H44N4O7S/c1-21-22(2)33(23(3)25-16-17-36(4,5)47-32(21)25)48(44,45)40-34(37)38-18-10-11-24(19-31(41)42)39-35(43)46-20-30-28-14-8-6-12-26(28)27-13-7-9-15-29(27)30/h6-9,12-15,24,30H,10-11,16-20H2,1-5H3,(H,39,43)(H,41,42)(H3,37,38,40)/t24-/m0/s1
• InChIKey: MGKMEQWQKICWRD-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-6-{3-[(2,2,5,7,8-pentamethyl-3,4-dihydro-2H-1-benzopyran-6-yl)sulfonyl]carbamimidamido}hexanoic acid
• IUPAC Traditional name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-6-[3-(2,2,5,7,8-pentamethyl-3,4-dihydro-1-benzopyran-6-ylsulfonyl)carbamimidamido]hexanoic acid
• Synonyms: Nβ-Fmoc-Nω-(2,2,5,7,8-pentamethylchromane-6-sulfonyl)-L-β-homoarginine; Fmoc-β-Homoarg(Pmc)-OH; Nβ-Fmoc-Nω-(2,2,5,7,8-五甲基色满-6-磺酰基)-L-β-高精氨酸

Database IDs

• MDL Number: MFCD03788172
• PubChem SID: 162252041; 24845540
• PubChem CID: 12111216

CALCULATED PROPERTIES

• Acid pKa: 4.0219793
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 4.811821
• LogD (pH = 7.4): 3.2854197
• Log P: 5.0279717
• Molar Refractivity: 194.3754 cm^3
• Polarizability: 72.47727 Å^3
• Polar Surface Area: 166.91 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• 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): C36H44N4O7S