methyl (2S)-4-(methylsulfanyl)-2-{[(1r,4r)-4-[(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)methyl]cyclohexyl]formamido}butanoate

• ChemBase ID: 222286
• Molecular Formular: C22H29N3O5S
• Molecular Mass: 447.54776
• Monoisotopic Mass: 447.18279204
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)C[C@@H]1CC[C@@H](C(=O)N[C@H](C(=O)OC)CCSC)CC1
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)[C@@H]1CC[C@H](CC1)Cn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C22H29N3O5S/c1-30-21(28)18(11-12-31-2)23-19(26)15-9-7-14(8-10-15)13-25-20(27)16-5-3-4-6-17(16)24-22(25)29/h3-6,14-15,18H,7-13H2,1-2H3,(H,23,26)(H,24,29)/t14-,15-,18-/m0/s1
• InChIKey: GKSFLPWJEVTTLW-MPGHIAIKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-4-(methylsulfanyl)-2-{[(1r,4r)-4-[(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)methyl]cyclohexyl]formamido}butanoate
• IUPAC Traditional name: methyl (2S)-4-(methylsulfanyl)-2-{[(1r,4r)-4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexyl]formamido}butanoate

Database IDs

• PubChem SID: 164278196
• PubChem CID: 39377895

CALCULATED PROPERTIES

• Acid pKa: 11.347294
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2184532
• LogD (pH = 7.4): 3.2184088
• Log P: 3.2184548
• Molar Refractivity: 119.8129 cm^3
• Polarizability: 45.621426 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds