(2S)-2-amino-5-carbamimidamidopentanoic acid; (2S)-5-oxopyrrolidine-2-carboxylic acid

• ChemBase ID: 288921
• Molecular Formular: C11H21N5O5
• Molecular Mass: 303.31494
• Monoisotopic Mass: 303.1542688
• SMILES: O=C(O)[C@@H](N)CCCNC(=N)N.O=C([C@@H]1CCC(=O)N1)O
• Canonical SMILES: O=C1CC[C@H](N1)C(=O)O.NC(=N)NCCC[C@@H](C(=O)O)N
• InChI: InChI=1S/C6H14N4O2.C5H7NO3/c7-4(5(11)12)2-1-3-10-6(8)9;7-4-2-1-3(6-4)5(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);3H,1-2H2,(H,6,7)(H,8,9)/t4-;3-/m00/s1
• InChIKey: UYCAGRPOUWSBIQ-WOYAITHZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-5-carbamimidamidopentanoic acid; (2S)-5-oxopyrrolidine-2-carboxylic acid
• IUPAC Traditional name: L-arginine; pyroglutamic acid
• Synonyms: L-Arginine-L-pyroglutamate

Database IDs

• CAS Number: 56265-06-6
• PubChem SID: 180674452
• PubChem CID: 198346

CALCULATED PROPERTIES

• Acid pKa: 2.4113598
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -6.114251
• LogD (pH = 7.4): -5.121845
• Log P: -3.1615653
• Molar Refractivity: 53.9231 cm^3
• Polarizability: 16.904032 Å^3
• Polar Surface Area: 125.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%