(2R)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]-2-(4-hydroxyphenyl)acetic acid

• ChemBase ID: 209051
• Molecular Formular: C27H22N4O6
• Molecular Mass: 498.48678
• Monoisotopic Mass: 498.15393444
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@@H](C(=O)O)c1ccc(cc1)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: Oc1ccc(cc1)[C@H](C(=O)O)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H22N4O6/c32-17-11-9-15(10-12-17)23(26(35)36)30-24(33)22(13-16-14-28-20-7-3-1-5-18(16)20)31-25(34)19-6-2-4-8-21(19)29-27(31)37/h1-12,14,22-23,28,32H,13H2,(H,29,37)(H,30,33)(H,35,36)/t22-,23+/m0/s1
• InChIKey: KLKHZCAPXXTQNS-XZOQPEGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]-2-(4-hydroxyphenyl)acetic acid
• IUPAC Traditional name: (R)-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanamido](4-hydroxyphenyl)acetic acid

Database IDs

• PubChem SID: 164264961
• PubChem CID: 1808279

CALCULATED PROPERTIES

• Acid pKa: 3.3162942
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 1.7826146
• LogD (pH = 7.4): 0.52388275
• Log P: 3.9500403
• Molar Refractivity: 134.0991 cm^3
• Polarizability: 51.406475 Å^3
• Polar Surface Area: 151.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds