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

• ChemBase ID: 212244
• Molecular Formular: C21H20N4O6
• Molecular Mass: 424.4067
• Monoisotopic Mass: 424.13828438
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](CC(=O)N)C(=O)O)Cc1ccccc1
• Canonical SMILES: NC(=O)C[C@H](C(=O)O)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C21H20N4O6/c22-17(26)11-15(20(29)30)23-18(27)16(10-12-6-2-1-3-7-12)25-19(28)13-8-4-5-9-14(13)24-21(25)31/h1-9,15-16H,10-11H2,(H2,22,26)(H,23,27)(H,24,31)(H,29,30)/t15-,16+/m1/s1
• InChIKey: ZZAPZXRMBSSRCE-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268154
• PubChem CID: 16404342

CALCULATED PROPERTIES

• Acid pKa: 3.3639355
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.78359634
• LogD (pH = 7.4): -2.0733736
• Log P: 1.3384241
• Molar Refractivity: 109.0253 cm^3
• Polarizability: 41.015743 Å^3
• Polar Surface Area: 158.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds