methyl (2S,3S)-3-methyl-2-[(4-oxo-3,4-dihydroquinazolin-2-yl)formamido]pentanoate

• ChemBase ID: 741782
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N[C@H](C(=O)OC)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)OC)NC(=O)c1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C16H19N3O4/c1-4-9(2)12(16(22)23-3)18-15(21)13-17-11-8-6-5-7-10(11)14(20)19-13/h5-9,12H,4H2,1-3H3,(H,18,21)(H,17,19,20)/t9-,12-/m0/s1
• InChIKey: ZYVZEPBANVOTGW-CABZTGNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3S)-3-methyl-2-[(4-oxo-3,4-dihydroquinazolin-2-yl)formamido]pentanoate
• IUPAC Traditional name: methyl (2S,3S)-3-methyl-2-[(4-oxo-3H-quinazolin-2-yl)formamido]pentanoate
• Synonyms: methyl N-[(4-oxo-3,4-dihydro-2-quinazolinyl)carbonyl]-L-isoleucinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.778844
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6724535
• LogD (pH = 7.4): 1.5430257
• Log P: 1.6744736
• Molar Refractivity: 84.8479 cm^3
• Polarizability: 31.749146 Å^3
• Polar Surface Area: 96.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.23
• LOG S: -3.99
• Polar Surface Area: 101.15 Å^2
• Rotatable Bonds: 4