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

• ChemBase ID: 215236
• Molecular Formular: C30H30N4O7
• Molecular Mass: 558.5818
• Monoisotopic Mass: 558.21144932
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(O)C)Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H](NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)Cc1ccccc1)N[C@H](C(=O)O)C(O)C
• InChI: InChI=1S/C30H30N4O7/c1-18(35)25(29(39)40)33-26(36)23(16-19-10-4-2-5-11-19)31-27(37)24(17-20-12-6-3-7-13-20)34-28(38)21-14-8-9-15-22(21)32-30(34)41/h2-15,18,23-25,35H,16-17H2,1H3,(H,31,37)(H,32,41)(H,33,36)(H,39,40)/t18?,23-,24-,25-/m0/s1
• InChIKey: OWQZZGXGDUVEJE-NGLRIBLTSA-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]-3-phenylpropanamido]-3-hydroxybutanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido]-3-phenylpropanamido]-3-hydroxybutanoic acid

Database IDs

• PubChem SID: 164271146
• PubChem CID: 16405854

CALCULATED PROPERTIES

• Acid pKa: 3.7070427
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 1.4846476
• LogD (pH = 7.4): -0.026025126
• Log P: 3.276651
• Molar Refractivity: 149.0466 cm^3
• Polarizability: 56.68928 Å^3
• Polar Surface Area: 165.14 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds