(2S)-2-amino-3-(5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoic acid

• ChemBase ID: 2675
• Molecular Formular: C7H8FN3O4
• Molecular Mass: 217.1545232
• Monoisotopic Mass: 217.04988397
• SMILES: N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O
• Canonical SMILES: OC(=O)[C@H](Cn1cc(F)c(=O)[nH]c1=O)N
• InChI: InChI=1S/C7H8FN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1
• InChIKey: DBWPFHJYSTVBCZ-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoic acid
• IUPAC Traditional name: @fluoro-willardiine
• Synonyms: Fluoro-Willardiine

Database IDs

• PubChem SID: 160966124; 46506706
• PubChem CID: 126569

CALCULATED PROPERTIES

ALOGPS 2.1

• Solubility (Water): 3.83e+00 g/l
• Log P: -1.73
• LOG S: -1.75

JChem

• Acid pKa: 1.7217033
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.803562
• LogD (pH = 7.4): -3.998828
• Log P: -3.801658
• Molar Refractivity: 44.8486 cm^3
• Polarizability: 17.23067 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

DrugBank - DB02966

Drug information: experimental