(2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)propanamido]-2-phenylacetic acid

• ChemBase ID: 209850
• Molecular Formular: C19H17N3O5
• Molecular Mass: 367.35538
• Monoisotopic Mass: 367.11682066
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)O)c1ccccc1)C
• Canonical SMILES: OC(=O)[C@H](c1ccccc1)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)C
• InChI: InChI=1S/C19H17N3O5/c1-11(16(23)21-15(18(25)26)12-7-3-2-4-8-12)22-17(24)13-9-5-6-10-14(13)20-19(22)27/h2-11,15H,1H3,(H,20,27)(H,21,23)(H,25,26)/t11-,15-/m0/s1
• InChIKey: QWLAEQJIZIKWIV-NHYWBVRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)propanamido]-2-phenylacetic acid
• IUPAC Traditional name: (S)-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanamido](phenyl)acetic acid

Database IDs

• PubChem SID: 164265760
• PubChem CID: 1788480

CALCULATED PROPERTIES

• Acid pKa: 3.2970726
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.3128841
• LogD (pH = 7.4): -0.9282499
• Log P: 2.4985173
• Molar Refractivity: 96.4127 cm^3
• Polarizability: 36.069374 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds