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

• ChemBase ID: 286999
• Molecular Formular: C19H30N4O5S
• Molecular Mass: 426.5303
• Monoisotopic Mass: 426.19369108
• SMILES: Cc1c2c(c(C)c(c1C)S(=O)(=O)NC(=N)NCCC[C@H](C(=O)O)N)CC(C)(C)O2
• Canonical SMILES: N=C(NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(O2)(C)C)NCCC[C@H](C(=O)O)N
• InChI: InChI=1S/C19H30N4O5S/c1-10-11(2)16(12(3)13-9-19(4,5)28-15(10)13)29(26,27)23-18(21)22-8-6-7-14(20)17(24)25/h14H,6-9,20H2,1-5H3,(H,24,25)(H3,21,22,23)/t14-/m1/s1
• InChIKey: GVIXTVCDNCXXSH-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-5-{3-[(2,2,4,6,7-pentamethyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]carbamimidamido}pentanoic acid
• IUPAC Traditional name: (2R)-2-amino-5-[3-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ylsulfonyl)carbamimidamido]pentanoic acid
• Synonyms: H-D-Arg(Pbf)-OH

Database IDs

• CAS Number: 200116-81-0
• PubChem SID: 180672530
• PubChem CID: 7408377

CALCULATED PROPERTIES

• Acid pKa: 1.5038056
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -0.35988122
• LogD (pH = 7.4): -0.10155252
• Log P: -0.1046986
• Molar Refractivity: 121.0703 cm^3
• Polarizability: 43.164455 Å^3
• Polar Surface Area: 154.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%