(2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-4-(methylsulfanyl)butanamido]-3-phenylpropanoic acid

• ChemBase ID: 210403
• Molecular Formular: C22H23N3O5S
• Molecular Mass: 441.50012
• Monoisotopic Mass: 441.13584185
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)CCSC
• Canonical SMILES: CSCC[C@H](n1c(=O)[nH]c2c(c1=O)cccc2)C(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C22H23N3O5S/c1-31-12-11-18(25-20(27)15-9-5-6-10-16(15)24-22(25)30)19(26)23-17(21(28)29)13-14-7-3-2-4-8-14/h2-10,17-18H,11-13H2,1H3,(H,23,26)(H,24,30)(H,28,29)/t17-,18-/m0/s1
• InChIKey: HWTSIUCMYWYGMD-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266313
• PubChem CID: 1791948

CALCULATED PROPERTIES

• Acid pKa: 3.5477965
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4929273
• LogD (pH = 7.4): 0.078009896
• Log P: 3.438607
• Molar Refractivity: 118.2564 cm^3
• Polarizability: 44.632076 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds