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

• ChemBase ID: 210366
• Molecular Formular: C17H21N3O5
• Molecular Mass: 347.36574
• Monoisotopic Mass: 347.14812079
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)CCCn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C17H21N3O5/c1-10(2)14(16(23)24)19-13(21)8-5-9-20-15(22)11-6-3-4-7-12(11)18-17(20)25/h3-4,6-7,10,14H,5,8-9H2,1-2H3,(H,18,25)(H,19,21)(H,23,24)/t14-/m0/s1
• InChIKey: WOVSOUGNKRKOSI-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266276
• PubChem CID: 1791645

CALCULATED PROPERTIES

• Acid pKa: 3.5613866
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.042627048
• LogD (pH = 7.4): -1.3809235
• Log P: 1.9752572
• Molar Refractivity: 90.5048 cm^3
• Polarizability: 33.879166 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds