(2S)-2-[2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)acetamido]propanoic acid

• ChemBase ID: 207922
• Molecular Formular: C13H13N3O5
• Molecular Mass: 291.25942
• Monoisotopic Mass: 291.08552053
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CC(=O)N[C@H](C(=O)O)C
• Canonical SMILES: O=C(Cn1c(=O)[nH]c2c(c1=O)cccc2)N[C@H](C(=O)O)C
• InChI: InChI=1S/C13H13N3O5/c1-7(12(19)20)14-10(17)6-16-11(18)8-4-2-3-5-9(8)15-13(16)21/h2-5,7H,6H2,1H3,(H,14,17)(H,15,21)(H,19,20)/t7-/m0/s1
• InChIKey: XUKABJAECWNTDT-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)acetamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetamido]propanoic acid

Database IDs

• PubChem SID: 164263832
• PubChem CID: 6352403

CALCULATED PROPERTIES

• Acid pKa: 3.1520224
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.7601416
• LogD (pH = 7.4): -2.8914616
• Log P: 0.56208795
• Molar Refractivity: 72.0548 cm^3
• Polarizability: 26.593262 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds