(2S)-2-[3-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)propanamido]-3-methylpentanoic acid

• ChemBase ID: 210406
• Molecular Formular: C17H21N3O5
• Molecular Mass: 347.36574
• Monoisotopic Mass: 347.14812079
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCC(=O)N[C@H](C(=O)O)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)CCn1c(=O)[nH]c2c(c1=O)cccc2)C
• InChI: InChI=1S/C17H21N3O5/c1-3-10(2)14(16(23)24)19-13(21)8-9-20-15(22)11-6-4-5-7-12(11)18-17(20)25/h4-7,10,14H,3,8-9H2,1-2H3,(H,18,25)(H,19,21)(H,23,24)/t10?,14-/m0/s1
• InChIKey: OEXFGWNNKZBBJV-SBNLOKMTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266316
• PubChem CID: 16403280

CALCULATED PROPERTIES

• Acid pKa: 3.4666615
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.10745495
• LogD (pH = 7.4): -1.2539526
• Log P: 2.1311646
• Molar Refractivity: 90.3508 cm^3
• Polarizability: 33.87916 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