(2S,4S)-2-amino-5-fluoro-4-methylpentanoic acid

• ChemBase ID: 2272
• Molecular Formular: C6H12FNO2
• Molecular Mass: 149.1633832
• Monoisotopic Mass: 149.08520685
• SMILES: C[C@H](CF)C[C@H](N)C(=O)O
• Canonical SMILES: FC[C@H](C[C@@H](C(=O)O)N)C
• InChI: InChI=1S/C6H12FNO2/c1-4(3-7)2-5(8)6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)/t4-,5-/m0/s1
• InChIKey: FHOARJRQRXAPOF-WHFBIAKZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-2-amino-5-fluoro-4-methylpentanoic acid
• IUPAC Traditional name: @(4s)-5-fluoro-L-leucine
• Synonyms: (4s)-5-Fluoro-L-Leucine

Database IDs

• PubChem SID: 46506320; 160965725
• PubChem CID: 15227560

CALCULATED PROPERTIES

ALOGPS 2.1

• Log P: -2.36
• LOG S: -0.38
• Solubility (Water): 6.20e+01 g/l

JChem

• Log P: -2.0543141
• Molar Refractivity: 34.3305 cm^3
• Polarizability: 13.634296 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 2.5212307
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0544872
• LogD (pH = 7.4): -2.0572073

DETAILS

DrugBank - DB02542

Drug information: experimental