1-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanoyl]piperidine-4-carboxylic acid

• ChemBase ID: 212858
• Molecular Formular: C23H23N3O5
• Molecular Mass: 421.44582
• Monoisotopic Mass: 421.16377085
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N1CCC(C(=O)O)CC1)Cc1ccccc1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C23H23N3O5/c27-20-17-8-4-5-9-18(17)24-23(31)26(20)19(14-15-6-2-1-3-7-15)21(28)25-12-10-16(11-13-25)22(29)30/h1-9,16,19H,10-14H2,(H,24,31)(H,29,30)/t19-/m0/s1
• InChIKey: ZVAFDHZEDQCTPG-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268768
• PubChem CID: 7068495

CALCULATED PROPERTIES

• Acid pKa: 3.8206415
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3549553
• LogD (pH = 7.4): -0.21560778
• Log P: 3.0372176
• Molar Refractivity: 113.8678 cm^3
• Polarizability: 42.682903 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds