(2S)-2-amino-6-carbamimidamidohexanoic acid

• ChemBase ID: 3604
• Molecular Formular: C7H16N4O2
• Molecular Mass: 188.22754
• Monoisotopic Mass: 188.12732577
• SMILES: N[C@@H](CCCCNC(=N)N)C(=O)O
• Canonical SMILES: NC(=N)NCCCC[C@@H](C(=O)O)N
• InChI: InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1
• InChIKey: QUOGESRFPZDMMT-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-6-carbamimidamidohexanoic acid
• IUPAC Traditional name: L-homoarginine
• Synonyms: L-Homoarginine

Database IDs

• PubChem SID: 160967042; 46506308
• PubChem CID: 9085; 5288582

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4910362
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -5.673004
• LogD (pH = 7.4): -4.7045193
• Log P: -2.7223089
• Molar Refractivity: 58.5241 cm^3
• Polarizability: 18.727592 Å^3
• Polar Surface Area: 125.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.72
• LOG S: -2.51
• Solubility (Water): 6.91e-01 g/l

DETAILS

DrugBank - DB03974

Drug information: experimental