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

• ChemBase ID: 214910
• Molecular Formular: C20H19N3O5
• Molecular Mass: 381.38196
• Monoisotopic Mass: 381.13247072
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@@H](C(=O)N[C@H](C(=O)O)C)Cc1ccccc1
• Canonical SMILES: C[C@@H](C(=O)O)NC(=O)[C@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C20H19N3O5/c1-12(19(26)27)21-17(24)16(11-13-7-3-2-4-8-13)23-18(25)14-9-5-6-10-15(14)22-20(23)28/h2-10,12,16H,11H2,1H3,(H,21,24)(H,22,28)(H,26,27)/t12-,16+/m0/s1
• InChIKey: WJPNVQICIMFNCZ-BLLLJJGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270820
• PubChem CID: 6851376

CALCULATED PROPERTIES

• Acid pKa: 3.4184859
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.71729153
• LogD (pH = 7.4): -0.6110341
• Log P: 2.7871785
• Molar Refractivity: 101.1677 cm^3
• Polarizability: 37.903065 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds