2-amino-6-[(4-amino-2-hydroxybutyl)amino]hexanoic acid

• ChemBase ID: 127774
• Molecular Formular: C10H23N3O3
• Molecular Mass: 233.30792
• Monoisotopic Mass: 233.17394161
• SMILES: NCCC(O)CNCCCCC(N)C(=O)O
• Canonical SMILES: NCCC(CNCCCCC(C(=O)O)N)O
• InChI: InChI=1S/C10H23N3O3/c11-5-4-8(14)7-13-6-2-1-3-9(12)10(15)16/h8-9,13-14H,1-7,11-12H2,(H,15,16)
• InChIKey: BZUIJMCJNWUGKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-[(4-amino-2-hydroxybutyl)amino]hexanoic acid
• IUPAC Traditional name: hypusine
• Synonyms: N6-(4-Amino-2-hydroxybutyl)lysine; Hypusine

Database IDs

• CAS Number: 34994-11-1
• PubChem SID: 162222092
• PubChem CID: 21878228
• CHEBI ID: 21858
• Chemspider ID: 10624726
• MeSH Name: hypusine
• Wikipedia Title: Hypusine

CALCULATED PROPERTIES

• Acid pKa: 2.3022325
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -10.102854
• LogD (pH = 7.4): -8.25287
• Log P: -4.352759
• Molar Refractivity: 61.3618 cm^3
• Polarizability: 24.881222 Å^3
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true