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

• ChemBase ID: 212257
• Molecular Formular: C29H28N4O6
• Molecular Mass: 528.55582
• Monoisotopic Mass: 528.20088464
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)C)Cc1ccccc1
• Canonical SMILES: C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C29H28N4O6/c1-18(25(34)31-23(28(37)38)16-19-10-4-2-5-11-19)30-26(35)24(17-20-12-6-3-7-13-20)33-27(36)21-14-8-9-15-22(21)32-29(33)39/h2-15,18,23-24H,16-17H2,1H3,(H,30,35)(H,31,34)(H,32,39)(H,37,38)/t18-,23-,24-/m0/s1
• InChIKey: ZTBDGQURRSKMPS-NWVWQQAFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268167
• PubChem CID: 16404349

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• Acid pKa: 3.8197875
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.2238991
• LogD (pH = 7.4): 0.65375316
• Log P: 3.906986
• Molar Refractivity: 143.0841 cm^3
• Polarizability: 54.204605 Å^3
• Polar Surface Area: 144.91 Å^2
• Rotatable Bonds: 10

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds