(2S)-4-methyl-2-[(2S)-2-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]pentanoic acid

• ChemBase ID: 213130
• Molecular Formular: C24H27N3O5
• Molecular Mass: 437.48828
• Monoisotopic Mass: 437.19507098
• SMILES: n1(c(=O)n(c2c(c1=O)cccc2)C)[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)Cc1ccccc1
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)[C@@H](n1c(=O)c2ccccc2n(c1=O)C)Cc1ccccc1)C
• InChI: InChI=1S/C24H27N3O5/c1-15(2)13-18(23(30)31)25-21(28)20(14-16-9-5-4-6-10-16)27-22(29)17-11-7-8-12-19(17)26(3)24(27)32/h4-12,15,18,20H,13-14H2,1-3H3,(H,25,28)(H,30,31)/t18-,20-/m0/s1
• InChIKey: OTKIBBDKIOYGGC-ICSRJNTNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methyl-2-[(2S)-2-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]pentanoic acid
• IUPAC Traditional name: (2S)-4-methyl-2-[(2S)-2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanamido]pentanoic acid

Database IDs

• PubChem SID: 164269040
• PubChem CID: 16404873

CALCULATED PROPERTIES

• Acid pKa: 3.626574
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3856391
• LogD (pH = 7.4): -0.07822582
• Log P: 3.255355
• Molar Refractivity: 117.9572 cm^3
• Polarizability: 45.23428 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds