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

• ChemBase ID: 210816
• 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)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)CCn1c(=O)[nH]c2c(c1=O)cccc2)C
• InChI: InChI=1S/C17H21N3O5/c1-10(2)9-13(16(23)24)18-14(21)7-8-20-15(22)11-5-3-4-6-12(11)19-17(20)25/h3-6,10,13H,7-9H2,1-2H3,(H,18,21)(H,19,25)(H,23,24)/t13-/m0/s1
• InChIKey: QOARRPCLPGTKLP-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266726
• PubChem CID: 1794258

CALCULATED PROPERTIES

• Acid pKa: 3.4703562
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.033051755
• LogD (pH = 7.4): -1.3308572
• Log P: 2.0532107
• Molar Refractivity: 90.4278 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