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

• ChemBase ID: 214801
• Molecular Formular: C34H30N4O6
• Molecular Mass: 590.6252
• Monoisotopic Mass: 590.2165347
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c1ccccc1)Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H](NC(=O)[C@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)Cc1ccccc1)N[C@@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C34H30N4O6/c39-30(37-29(33(42)43)24-16-8-3-9-17-24)27(20-22-12-4-1-5-13-22)35-31(40)28(21-23-14-6-2-7-15-23)38-32(41)25-18-10-11-19-26(25)36-34(38)44/h1-19,27-29H,20-21H2,(H,35,40)(H,36,44)(H,37,39)(H,42,43)/t27-,28+,29-/m0/s1
• InChIKey: ATGZZKRQZOQPHH-NHKHRBQYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270711
• PubChem CID: 16405477

CALCULATED PROPERTIES

• Acid pKa: 3.7333655
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 3.50808
• LogD (pH = 7.4): 1.9828765
• Log P: 5.274651
• Molar Refractivity: 162.9481 cm^3
• Polarizability: 61.92453 Å^3
• Polar Surface Area: 144.91 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds