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

• ChemBase ID: 209502
• Molecular Formular: C26H23N3O6
• Molecular Mass: 473.47732
• Monoisotopic Mass: 473.15868547
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)Cc1ccccc1
• Canonical SMILES: Oc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C26H23N3O6/c30-18-12-10-17(11-13-18)14-21(25(33)34)27-23(31)22(15-16-6-2-1-3-7-16)29-24(32)19-8-4-5-9-20(19)28-26(29)35/h1-13,21-22,30H,14-15H2,(H,27,31)(H,28,35)(H,33,34)/t21-,22-/m0/s1
• InChIKey: GNKAGZAEWFXPAB-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-(4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido]-3-(4-hydroxyphenyl)propanoic acid

Database IDs

• PubChem SID: 164265412
• PubChem CID: 1786764

CALCULATED PROPERTIES

• Acid pKa: 3.413977
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.065694
• LogD (pH = 7.4): 0.73717505
• Log P: 4.13994
• Molar Refractivity: 127.7676 cm^3
• Polarizability: 48.07758 Å^3
• Polar Surface Area: 136.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds