(2S)-2-{[(tert-butoxy)carbonyl]amino}-5-{3-[(2,2,4,6,7-pentamethyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]carbamimidamido}pentanoic acid

• ChemBase ID: 152543
• Molecular Formular: C24H38N4O7S
• Molecular Mass: 526.64612
• Monoisotopic Mass: 526.24612058
• SMILES: Cc1c(c(c(c2c1OC(C2)(C)C)C)S(=O)(=O)NC(=N)NCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(O2)(C)C
• InChI: InChI=1S/C24H38N4O7S/c1-13-14(2)19(15(3)16-12-24(7,8)34-18(13)16)36(32,33)28-21(25)26-11-9-10-17(20(29)30)27-22(31)35-23(4,5)6/h17H,9-12H2,1-8H3,(H,27,31)(H,29,30)(H3,25,26,28)/t17-/m0/s1
• InChIKey: CVFXPOKENLGCID-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-5-{3-[(2,2,4,6,7-pentamethyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]carbamimidamido}pentanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-5-[3-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ylsulfonyl)carbamimidamido]pentanoic acid
• Synonyms: Nα-Boc-Nω-(2,2,4,6,7-pentamethyl-dihydrobenzofuran-5-sulfonyl)-L-arginine; Nα-Boc-Nω-Pbf-L-arginine; Boc-Arg(Pbf)-OH; Nα-Boc-Nω-(2,2,4,6,7-五甲基-二氢苯并呋喃-5-磺酰基)-L-精氨酸; Nα-Boc-Nω-Pbf-L-精氨酸

Database IDs

• CAS Number: 200124-22-7
• MDL Number: MFCD00236821
• PubChem SID: 162246688; 24849024
• PubChem CID: 11341472

CALCULATED PROPERTIES

• Acid pKa: 3.420386
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 1.8088526
• LogD (pH = 7.4): 0.4173312
• Log P: 2.1277845
• Molar Refractivity: 145.9433 cm^3
• Polarizability: 52.79599 Å^3
• Polar Surface Area: 166.91 Å^2
• Rotatable Bonds: 9
• 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

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C24H38N4O7S

DETAILS

Sigma Aldrich - 15038

General description
may contain ~10% solvent
Packaging
5 g in poly bottle