(2R)-2-amino-5-{[(1E)-[(2,2,4,6,7-pentamethyl-2,3-dihydro-1-benzofuran-5-sulfonamido)imino]methyl]amino}pentanoic acid

• ChemBase ID: 69421
• Molecular Formular: C19H30N4O5S
• Molecular Mass: 426.5303
• Monoisotopic Mass: 426.19369108
• SMILES: C(=O)([C@@H](CCCN/C=N/NS(=O)(=O)c1c(c2CC(Oc2c(c1C)C)(C)C)C)N)O
• Canonical SMILES: OC(=O)[C@@H](CCCN/C=N/NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(O2)(C)C)N
• InChI: InChI=1S/C19H30N4O5S/c1-11-12(2)17(13(3)14-9-19(4,5)28-16(11)14)29(26,27)23-22-10-21-8-6-7-15(20)18(24)25/h10,15,23H,6-9,20H2,1-5H3,(H,21,22)(H,24,25)/t15-/m1/s1
• InChIKey: ASFXBICQUIOYIN-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-5-{[(1E)-[(2,2,4,6,7-pentamethyl-2,3-dihydro-1-benzofuran-5-sulfonamido)imino]methyl]amino}pentanoic acid
• IUPAC Traditional name: (2R)-2-amino-5-{[(1E)-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonamidoimino)methyl]amino}pentanoic acid
• Synonyms: H-D-Arg(Pbf)-OH

Database IDs

• CAS Number: 200116-81-0
• PubChem SID: 162035147
• PubChem CID: 44593784

CALCULATED PROPERTIES

• Acid pKa: 2.0338798
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -0.38625056
• LogD (pH = 7.4): -0.38614255
• Log P: -0.38463458
• Molar Refractivity: 110.7882 cm^3
• Polarizability: 43.16368 Å^3
• Polar Surface Area: 143.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%