(2S)-2-{[(tert-butoxy)carbonyl]amino}-5-[3-(2,4,6-trimethylbenzenesulfonyl)carbamimidamido]pentanoic acid

• ChemBase ID: 134041
• Molecular Formular: C20H32N4O6S
• Molecular Mass: 456.55628
• Monoisotopic Mass: 456.20425576
• SMILES: Cc1cc(c(c(c1)C)S(=O)(=O)NC(=N)NCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C)C
• Canonical SMILES: N=C(NS(=O)(=O)c1c(C)cc(cc1C)C)NCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H32N4O6S/c1-12-10-13(2)16(14(3)11-12)31(28,29)24-18(21)22-9-7-8-15(17(25)26)23-19(27)30-20(4,5)6/h10-11,15H,7-9H2,1-6H3,(H,23,27)(H,25,26)(H3,21,22,24)/t15-/m0/s1
• InChIKey: QXWQVNSGMVITAR-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-5-[3-(2,4,6-trimethylbenzenesulfonyl)carbamimidamido]pentanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-5-[3-(2,4,6-trimethylbenzenesulfonyl)carbamimidamido]pentanoic acid
• Synonyms: α-Boc-Arg(Nω-Mesitylenesulfonyl)-OH cyclohexylammonium salt

Database IDs

• CAS Number: 68262-71-5
• MDL Number: MFCD00057790
• PubChem SID: 24891973; 162228318
• PubChem CID: 13855553

CALCULATED PROPERTIES

• Acid pKa: 3.418107
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 1.2976581
• LogD (pH = 7.4): -0.04894031
• Log P: 1.4622597
• Molar Refractivity: 127.1135 cm^3
• Polarizability: 45.549664 Å^3
• Polar Surface Area: 157.68 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C