(2S)-2-[2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)acetamido]-3-phenylpropanoic acid

• ChemBase ID: 216063
• Molecular Formular: C19H17N3O5
• Molecular Mass: 367.35538
• Monoisotopic Mass: 367.11682066
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(Cn1c(=O)[nH]c2c(c1=O)cccc2)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C19H17N3O5/c23-16(20-15(18(25)26)10-12-6-2-1-3-7-12)11-22-17(24)13-8-4-5-9-14(13)21-19(22)27/h1-9,15H,10-11H2,(H,20,23)(H,21,27)(H,25,26)/t15-/m0/s1
• InChIKey: ZNDXGRFQWAHVFG-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271973
• PubChem CID: 1785742

CALCULATED PROPERTIES

• Acid pKa: 3.3890953
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.12041594
• LogD (pH = 7.4): -1.1872745
• Log P: 2.2184143
• Molar Refractivity: 96.6738 cm^3
• Polarizability: 36.07306 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