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

• ChemBase ID: 212114
• Molecular Formular: C26H23N3O5
• Molecular Mass: 457.47792
• Monoisotopic Mass: 457.16377085
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: OC(=O)[C@@H](NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C26H23N3O5/c30-23(27-21(25(32)33)15-17-9-3-1-4-10-17)22(16-18-11-5-2-6-12-18)29-24(31)19-13-7-8-14-20(19)28-26(29)34/h1-14,21-22H,15-16H2,(H,27,30)(H,28,34)(H,32,33)/t21-,22-/m0/s1
• InChIKey: FYNGRNBKCHMREL-VXKWHMMOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268024
• PubChem CID: 16404261

CALCULATED PROPERTIES

• Acid pKa: 3.5579848
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.5076404
• LogD (pH = 7.4): 1.0862164
• Log P: 4.443505
• Molar Refractivity: 125.7867 cm^3
• Polarizability: 47.44715 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds