(2S)-2-amino-6-(dihydroxyboranyl)hexanoic acid

• ChemBase ID: 1750
• Molecular Formular: C6H14BNO4
• Molecular Mass: 174.99066
• Monoisotopic Mass: 175.10158833
• SMILES: N[C@@H](CCCCB(O)O)C(=O)O
• Canonical SMILES: OB(CCCC[C@@H](C(=O)O)N)O
• InChI: InChI=1S/C6H14BNO4/c8-5(6(9)10)3-1-2-4-7(11)12/h5,11-12H,1-4,8H2,(H,9,10)/t5-/m0/s1
• InChIKey: HFKKMXCOJQIYAH-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-6-(dihydroxyboranyl)hexanoic acid
• IUPAC Traditional name: ABH
• Synonyms: 2(S)-Amino-6-Boronohexanoic Acid

Database IDs

• PubChem SID: 160965206; 46506382
• PubChem CID: 9793992; 444965

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.981974
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -3.0162344
• LogD (pH = 7.4): -3.018881
• Log P: -3.016242
• Molar Refractivity: 38.7286 cm^3
• Polarizability: 17.114168 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.94
• LOG S: -1.87
• Solubility (Water): 2.83e+00 g/l

DETAILS

DrugBank - DB01983

Drug information: experimental