(3S)-3-{[(tert-butoxy)carbonyl]amino}-6-[3-(4-methylbenzenesulfonyl)carbamimidamido]hexanoic acid

• ChemBase ID: 39381
• Molecular Formular: C19H30N4O6S
• Molecular Mass: 442.5297
• Monoisotopic Mass: 442.1886057
• SMILES: C(=N)(NCCC[C@@H](CC(=O)O)NC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: OC(=O)C[C@@H](NC(=O)OC(C)(C)C)CCCNC(=N)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C19H30N4O6S/c1-13-7-9-15(10-8-13)30(27,28)23-17(20)21-11-5-6-14(12-16(24)25)22-18(26)29-19(2,3)4/h7-10,14H,5-6,11-12H2,1-4H3,(H,22,26)(H,24,25)(H3,20,21,23)/t14-/m0/s1
• InChIKey: RYHLUZMBVLFVPG-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(tert-butoxy)carbonyl]amino}-6-[3-(4-methylbenzenesulfonyl)carbamimidamido]hexanoic acid
• IUPAC Traditional name: (3S)-3-[(tert-butoxycarbonyl)amino]-6-[3-(4-methylbenzenesulfonyl)carbamimidamido]hexanoic acid
• Synonyms: Boc-Nw-tosyl-L-beta-homoarginine; Nβ-Boc-Nω-tosyl-L-β-homoarginine; Boc-β-Homoarg(Tos)-OH; Nβ-Boc-Nω-对甲苯磺酰基-L-β-高精氨酸

Database IDs

• CAS Number: 136271-81-3
• MDL Number: MFCD03427576
• PubChem SID: 24845541; 161002688
• PubChem CID: 2761509

CALCULATED PROPERTIES

• Acid pKa: 4.193823
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 0.6600562
• LogD (pH = 7.4): -0.716053
• Log P: 0.752065
• Molar Refractivity: 121.6554 cm^3
• Polarizability: 43.865265 Å^3
• Polar Surface Area: 157.68 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C19H30N4O6S