(2S)-2-amino-5-[3-(4-methoxy-2,3,6-trimethylbenzenesulfonyl)carbamimidamido]pentanoic acid

• ChemBase ID: 152250
• Molecular Formular: C16H26N4O5S
• Molecular Mass: 386.46644
• Monoisotopic Mass: 386.16239095
• SMILES: Cc1cc(c(c(c1S(=O)(=O)NC(=N)NCCC[C@@H](C(=O)O)N)C)C)OC
• Canonical SMILES: COc1cc(C)c(c(c1C)C)S(=O)(=O)NC(=N)NCCC[C@@H](C(=O)O)N
• InChI: InChI=1S/C16H26N4O5S/c1-9-8-13(25-4)10(2)11(3)14(9)26(23,24)20-16(18)19-7-5-6-12(17)15(21)22/h8,12H,5-7,17H2,1-4H3,(H,21,22)(H3,18,19,20)/t12-/m0/s1
• InChIKey: FUSAEZSSVDNYPO-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-5-[3-(4-methoxy-2,3,6-trimethylbenzenesulfonyl)carbamimidamido]pentanoic acid
• IUPAC Traditional name: (2S)-2-amino-5-[3-(4-methoxy-2,3,6-trimethylbenzenesulfonyl)carbamimidamido]pentanoic acid
• Synonyms: H-Arg(MTR)-OH; Nω-(4-Methoxy-2,3,6-trimethylbenzenesulfonyl)-L-arginine; Nω-(4-甲氧基-2,3,6-三甲基苯磺酰基)-L-精氨酸

Database IDs

• CAS Number: 80745-10-4
• MDL Number: MFCD00057846
• Beilstein Number: 5638377
• PubChem SID: 162246395; 24886795
• PubChem CID: 7408178

CALCULATED PROPERTIES

• Acid pKa: 1.5024259
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -1.1766051
• LogD (pH = 7.4): -0.8404978
• Log P: -0.8466324
• Molar Refractivity: 108.7037 cm^3
• Polarizability: 38.465256 Å^3
• Polar Surface Area: 154.6 Å^2
• Rotatable Bonds: 7
• 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: 2-8°C

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C16H26N4O5S