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

• ChemBase ID: 212916
• Molecular Formular: C26H23N3O6
• Molecular Mass: 473.47732
• Monoisotopic Mass: 473.15868547
• SMILES: n1(c(=O)n(c2c(c1=O)cccc2)C)[C@H](C(=O)N[C@@H](C(=O)O)c1ccc(cc1)O)Cc1ccccc1
• Canonical SMILES: Oc1ccc(cc1)[C@H](C(=O)O)NC(=O)[C@@H](n1c(=O)c2ccccc2n(c1=O)C)Cc1ccccc1
• InChI: InChI=1S/C26H23N3O6/c1-28-20-10-6-5-9-19(20)24(32)29(26(28)35)21(15-16-7-3-2-4-8-16)23(31)27-22(25(33)34)17-11-13-18(30)14-12-17/h2-14,21-22,30H,15H2,1H3,(H,27,31)(H,33,34)/t21-,22+/m0/s1
• InChIKey: WQUZFTGPCXYBEJ-FCHUYYIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(4-hydroxyphenyl)-2-[(2S)-2-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]acetic acid
• IUPAC Traditional name: (R)-(4-hydroxyphenyl)[(2S)-2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanamido]acetic acid

Database IDs

• PubChem SID: 164268826
• PubChem CID: 16404746

CALCULATED PROPERTIES

• Acid pKa: 3.3250318
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.9062259
• LogD (pH = 7.4): -0.35884863
• Log P: 3.0653446
• Molar Refractivity: 126.1285 cm^3
• Polarizability: 48.073196 Å^3
• Polar Surface Area: 127.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds