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

• ChemBase ID: 209557
• Molecular Formular: C16H19N3O5
• Molecular Mass: 333.33916
• Monoisotopic Mass: 333.13247072
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)CCn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C16H19N3O5/c1-9(2)13(15(22)23)18-12(20)7-8-19-14(21)10-5-3-4-6-11(10)17-16(19)24/h3-6,9,13H,7-8H2,1-2H3,(H,17,24)(H,18,20)(H,22,23)/t13-/m0/s1
• InChIKey: NEQSQOCCIGBLTN-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265467
• PubChem CID: 1786959

CALCULATED PROPERTIES

• Acid pKa: 3.390147
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.41040605
• LogD (pH = 7.4): -1.71883
• Log P: 1.6865959
• Molar Refractivity: 85.7498 cm^3
• Polarizability: 32.05422 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