methyl (2S)-2-{[2-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]formamido}-2-phenylacetate

• ChemBase ID: 469803
• Molecular Formular: C20H19N3O5
• Molecular Mass: 381.38196
• Monoisotopic Mass: 381.13247072
• SMILES: C1(=O)N(c2c(C(=O)N[C@H](C(=O)OC)c3ccccc3)cccc2)CCC(=O)N1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)c1ccccc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C20H19N3O5/c1-28-19(26)17(13-7-3-2-4-8-13)22-18(25)14-9-5-6-10-15(14)23-12-11-16(24)21-20(23)27/h2-10,17H,11-12H2,1H3,(H,22,25)(H,21,24,27)/t17-/m0/s1
• InChIKey: WPQVPELXUZTTDM-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[2-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]formamido}-2-phenylacetate
• IUPAC Traditional name: methyl (2S)-2-{[2-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]formamido}-2-phenylacetate
• Synonyms: methyl (2S)-{[2-(2,4-dioxotetrahydropyrimidin-1(2H)-yl)benzoyl]amino}(phenyl)acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.123768
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3030488
• LogD (pH = 7.4): 1.3029689
• Log P: 1.3030499
• Molar Refractivity: 99.6065 cm^3
• Polarizability: 38.14412 Å^3
• Polar Surface Area: 104.81 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: 1.41
• LOG S: -3.19
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 6