3-[3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamido]propanoic acid

• ChemBase ID: 13456
• Molecular Formular: C14H15N3O4
• Molecular Mass: 289.2866
• Monoisotopic Mass: 289.10625598
• SMILES: c1ccc2c(c1)ncn(c2=O)CCC(=O)NCCC(=O)O
• Canonical SMILES: O=C(CCn1cnc2c(c1=O)cccc2)NCCC(=O)O
• InChI: InChI=1S/C14H15N3O4/c18-12(15-7-5-13(19)20)6-8-17-9-16-11-4-2-1-3-10(11)14(17)21/h1-4,9H,5-8H2,(H,15,18)(H,19,20)
• InChIKey: LWFTXLYBXLNZGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamido]propanoic acid
• IUPAC Traditional name: 3-[3-(4-oxoquinazolin-3-yl)propanamido]propanoic acid
• Synonyms: 3-[3-(4-Oxo-4H-quinazolin-3-yl)-propionylamino]-propionic acid

Database IDs

• MDL Number: MFCD03821885
• PubChem SID: 160976763
• PubChem CID: 1843774

CALCULATED PROPERTIES

• Log P: -0.62987155
• Molar Refractivity: 76.083 cm^3
• Polarizability: 27.853075 Å^3
• Polar Surface Area: 99.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.9647522
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8259062
• LogD (pH = 7.4): -3.4255517

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false