(2S)-2-amino-5-[(diaminomethylidene)amino]pentanoic acid; 5-oxopyrrolidine-2-carboxylic acid

• ChemBase ID: 127996
• Molecular Formular: C11H21N5O5
• Molecular Mass: 303.31494
• Monoisotopic Mass: 303.1542688
• SMILES: O=C(O)C1NC(=O)CC1.O=C(O)[C@@H](N)CCCN=C(N)N
• Canonical SMILES: OC(=O)[C@H](CCCN=C(N)N)N.O=C1CCC(N1)C(=O)O
• 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-;/m0./s1
• InChIKey: UYCAGRPOUWSBIQ-WCCKRBBISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-5-[(diaminomethylidene)amino]pentanoic acid; 5-oxopyrrolidine-2-carboxylic acid
• IUPAC Traditional name: L-arg pyroglutamate
• Synonyms: L-Arginine L-pyroglutamate

Database IDs

• CAS Number: 56265-06-6
• EC Number: 260-081-5
• PubChem SID: 162222312
• PubChem CID: 198346; 6454976
• Chemspider ID: 4957262
• Wikipedia Title: L-Arginine_L-pyroglutamate

CALCULATED PROPERTIES

• Acid pKa: 2.4113517
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -6.121015
• LogD (pH = 7.4): -4.898996
• Log P: -3.2397373
• Molar Refractivity: 43.6303 cm^3
• Polarizability: 16.904032 Å^3
• Polar Surface Area: 127.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: soluble in water
• Apperance: white powder
• Melting Point: 210 °C (410 °F)
• Flash Point: 201.2 °C
• Density: solid