methyl (2S)-2-cyclopropyl-2-[3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanamido]acetate

• ChemBase ID: 769730
• Molecular Formular: C15H21N3O4
• Molecular Mass: 307.34494
• Monoisotopic Mass: 307.15320617
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N[C@@H](C1CC1)C(=O)OC
• Canonical SMILES: COC(=O)[C@H](C1CC1)NC(=O)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C15H21N3O4/c1-9-8-10(2)18(15(21)16-9)7-6-12(19)17-13(11-4-5-11)14(20)22-3/h8,11,13H,4-7H2,1-3H3,(H,17,19)/t13-/m0/s1
• InChIKey: AHMGYENWPBXSLT-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-cyclopropyl-2-[3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanamido]acetate
• IUPAC Traditional name: methyl (2S)-2-cyclopropyl-2-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanamido]acetate
• Synonyms: methyl (2S)-cyclopropyl{[3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)propanoyl]amino}acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.329407
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2164425
• LogD (pH = 7.4): -0.21644667
• Log P: -0.21644214
• Molar Refractivity: 80.315 cm^3
• Polarizability: 30.647821 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.66
• LOG S: -2.0
• Polar Surface Area: 90.29 Å^2
• Rotatable Bonds: 7