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

• ChemBase ID: 39537
• Molecular Formular: C32H38N4O7S
• Molecular Mass: 622.73172
• Monoisotopic Mass: 622.24612058
• SMILES: c1(c(c(cc(c1C)OC)C)S(=O)(=O)NC(=N)NCCC[C@H](N(C)C(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O)C
• Canonical SMILES: COc1cc(C)c(c(c1C)C)S(=O)(=O)NC(=N)NCCC[C@H](N(C(=O)OCC1c2ccccc2c2c1cccc2)C)C(=O)O
• InChI: InChI=1S/C32H38N4O7S/c1-19-17-28(42-5)20(2)21(3)29(19)44(40,41)35-31(33)34-16-10-15-27(30(37)38)36(4)32(39)43-18-26-24-13-8-6-11-22(24)23-12-7-9-14-25(23)26/h6-9,11-14,17,26-27H,10,15-16,18H2,1-5H3,(H,37,38)(H3,33,34,35)/t27-/m0/s1
• InChIKey: LNVHMIGZISCVKC-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}-5-[3-(4-methoxy-2,3,6-trimethylbenzenesulfonyl)carbamimidamido]pentanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}-5-[3-(4-methoxy-2,3,6-trimethylbenzenesulfonyl)carbamimidamido]pentanoic acid
• Synonyms: Fmoc-Nalpha-Me-Arg(Mtr)-OH

Database IDs

• MDL Number: MFCD02094400
• PubChem SID: 161002844
• PubChem CID: 45934233

CALCULATED PROPERTIES

• Acid pKa: 3.431722
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 3.4706962
• LogD (pH = 7.4): 2.0961254
• Log P: 3.6937897
• Molar Refractivity: 177.6802 cm^3
• Polarizability: 65.92404 Å^3
• Polar Surface Area: 158.12 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false