(2S)-2-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]pentanedioic acid

• ChemBase ID: 210340
• Molecular Formular: C15H15N3O6
• Molecular Mass: 333.2961
• Monoisotopic Mass: 333.09608522
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N[C@H](C(=O)O)CCC(=O)O
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)N[C@H](C(=O)O)CCC(=O)O
• InChI: InChI=1S/C15H15N3O6/c19-12(17-11(15(23)24)5-6-13(20)21)7-18-8-16-10-4-2-1-3-9(10)14(18)22/h1-4,8,11H,5-7H2,(H,17,19)(H,20,21)(H,23,24)/t11-/m0/s1
• InChIKey: UNUYMHYSQOXKRD-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]pentanedioic acid
• IUPAC Traditional name: (2S)-2-[2-(4-oxoquinazolin-3-yl)acetamido]pentanedioic acid

Database IDs

• PubChem SID: 164266250
• PubChem CID: 1791384

CALCULATED PROPERTIES

• Acid pKa: 3.231989
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.516234
• LogD (pH = 7.4): -7.184259
• Log P: -1.0122291
• Molar Refractivity: 81.9685 cm^3
• Polarizability: 30.33726 Å^3
• Polar Surface Area: 136.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds