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

• ChemBase ID: 207859
• Molecular Formular: C21H21N3O5
• Molecular Mass: 395.40854
• Monoisotopic Mass: 395.14812079
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)CCCn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C21H21N3O5/c25-18(22-17(20(27)28)13-14-7-2-1-3-8-14)11-6-12-24-19(26)15-9-4-5-10-16(15)23-21(24)29/h1-5,7-10,17H,6,11-13H2,(H,22,25)(H,23,29)(H,27,28)/t17-/m0/s1
• InChIKey: PHLLRDPTOWPVOY-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263769
• PubChem CID: 1781580

CALCULATED PROPERTIES

• Acid pKa: 3.597373
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.8461857
• LogD (pH = 7.4): -0.59990823
• Log P: 2.7440882
• Molar Refractivity: 106.1282 cm^3
• Polarizability: 39.73454 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds