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

• ChemBase ID: 209345
• Molecular Formular: C28H24N4O6
• Molecular Mass: 512.51336
• Monoisotopic Mass: 512.16958451
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: Oc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C28H24N4O6/c33-18-11-9-16(10-12-18)13-23(27(36)37)30-25(34)24(14-17-15-29-21-7-3-1-5-19(17)21)32-26(35)20-6-2-4-8-22(20)31-28(32)38/h1-12,15,23-24,29,33H,13-14H2,(H,30,34)(H,31,38)(H,36,37)/t23-,24-/m0/s1
• InChIKey: FODDSGRVNHFQND-ZEQRLZLVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265255
• PubChem CID: 1786296

CALCULATED PROPERTIES

• Acid pKa: 3.4478347
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 2.1968937
• LogD (pH = 7.4): 0.8449586
• Log P: 4.238702
• Molar Refractivity: 138.8541 cm^3
• Polarizability: 53.247295 Å^3
• Polar Surface Area: 151.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds