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

• ChemBase ID: 311171
• Molecular Formular: C7H9N3O4
• Molecular Mass: 199.16406
• Monoisotopic Mass: 199.05930578
• SMILES: c1(=O)[nH]c(=O)ccn1CC(C(=O)O)N
• Canonical SMILES: OC(=O)C(Cn1ccc(=O)[nH]c1=O)N
• InChI: InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)
• InChIKey: FACUYWPMDKTVFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoic acid
• IUPAC Traditional name: willardiine
• Synonyms: 3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)alanine

Database IDs

• CAS Number: 19772-76-0
• MDL Number: MFCD00171440

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.000306
• LogD (pH = 7.4): -4.0343504
• Log P: -4.0001454
• Molar Refractivity: 44.6457 cm^3
• Polarizability: 17.330214 Å^3
• Polar Surface Area: 112.73 Å^2