4-{[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase ID: 213572
• Molecular Formular: C25H27N3O5
• Molecular Mass: 449.49898
• Monoisotopic Mass: 449.19507098
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)NCC1CC[C@@H](C(=O)O)CC1)Cc1ccccc1
• Canonical SMILES: OC(=O)[C@@H]1CCC(CC1)CNC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C25H27N3O5/c29-22(26-15-17-10-12-18(13-11-17)24(31)32)21(14-16-6-2-1-3-7-16)28-23(30)19-8-4-5-9-20(19)27-25(28)33/h1-9,17-18,21H,10-15H2,(H,26,29)(H,27,33)(H,31,32)/t17?,18-,21-/m0/s1
• InChIKey: KCHRTDQGIZBUNV-VLQCZPCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-{[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido]methyl}cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164269482
• PubChem CID: 16405116

CALCULATED PROPERTIES

• Acid pKa: 4.2777357
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.8320472
• LogD (pH = 7.4): 1.0983243
• Log P: 4.077459
• Molar Refractivity: 122.5741 cm^3
• Polarizability: 46.350636 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds