(2S)-2-amino-5-[1-(4-methoxy-2,3,6-trimethylbenzenesulfonyl)carbamimidamido]-N-[(4-methoxyphenyl)methyl]pentanamide hydrochloride

• ChemBase ID: 152089
• Molecular Formular: C24H36ClN5O5S
• Molecular Mass: 542.09114
• Monoisotopic Mass: 541.21256796
• SMILES: Cc1cc(c(c(c1S(=O)(=O)NC(=N)NCCC[C@@H](C(=O)NCc1ccc(cc1)OC)N)C)C)OC.Cl
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@H](CCCNC(=N)NS(=O)(=O)c1c(C)cc(c(c1C)C)OC)N.Cl
• InChI: InChI=1S/C24H35N5O5S.ClH/c1-15-13-21(34-5)16(2)17(3)22(15)35(31,32)29-24(26)27-12-6-7-20(25)23(30)28-14-18-8-10-19(33-4)11-9-18;/h8-11,13,20H,6-7,12,14,25H2,1-5H3,(H,28,30)(H3,26,27,29);1H/t20-;/m0./s1
• InChIKey: RXEUOACPUYTHGK-BDQAORGHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-5-[1-(4-methoxy-2,3,6-trimethylbenzenesulfonyl)carbamimidamido]-N-[(4-methoxyphenyl)methyl]pentanamide hydrochloride
• IUPAC Traditional name: (2S)-2-amino-5-[1-(4-methoxy-2,3,6-trimethylbenzenesulfonyl)carbamimidamido]-N-[(4-methoxyphenyl)methyl]pentanamide hydrochloride
• Synonyms: N-(4-Methoxybenzyl)-Nω-(4-methoxy-2,3,6-trimethylbenzenesulfonyl)-L-argininamide hydrochloride; Nω-(4-Methoxy-2,3,6-trimethylbenzenesulfonyl)-L-arginine-4-methoxybenzylamide hydrochloride; N-(4-甲氧基苄基)-Nω-(4-甲氧基-2,3,6-三甲基苯磺酰基)-L-精氨酰胺 盐酸盐; Nω-(4-甲氧基-2,3,6-三甲基苯磺酰基)-L-精氨酸-4-甲氧基苄胺 盐酸盐

Database IDs

• PubChem SID: 162246234; 24886147
• PubChem CID: 16218425

CALCULATED PROPERTIES

• Acid pKa: 10.503367
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -0.35714865
• LogD (pH = 7.4): 1.604221
• Log P: 2.4181833
• Molar Refractivity: 146.4984 cm^3
• Polarizability: 53.045525 Å^3
• Polar Surface Area: 155.63 Å^2
• Rotatable Bonds: 10
• 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% (HPLC)
• Grade: purum
• Empirical Formula (Hill Notation): C24H35N5O5S · HCl

DETAILS

Sigma Aldrich - 71106

Other Notes
Nω- and carboxy-protected arginine