(2S)-4-carbamoyl-2-[(2R)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]butanoic acid

• ChemBase ID: 215734
• Molecular Formular: C22H22N4O6
• Molecular Mass: 438.43328
• Monoisotopic Mass: 438.15393444
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)CC[C@@H](C(=O)O)NC(=O)[C@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C22H22N4O6/c23-18(27)11-10-16(21(30)31)24-19(28)17(12-13-6-2-1-3-7-13)26-20(29)14-8-4-5-9-15(14)25-22(26)32/h1-9,16-17H,10-12H2,(H2,23,27)(H,24,28)(H,25,32)(H,30,31)/t16-,17+/m0/s1
• InChIKey: RYBHOTGPLVVVMF-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-carbamoyl-2-[(2R)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]butanoic acid
• IUPAC Traditional name: (2S)-4-carbamoyl-2-[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido]butanoic acid

Database IDs

• PubChem SID: 164271644
• PubChem CID: 16406292

CALCULATED PROPERTIES

• Acid pKa: 3.4256608
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.43594655
• LogD (pH = 7.4): -1.7692485
• Log P: 1.6270852
• Molar Refractivity: 113.7803 cm^3
• Polarizability: 42.84296 Å^3
• Polar Surface Area: 158.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds