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

• ChemBase ID: 208468
• Molecular Formular: C22H20N4O6
• Molecular Mass: 436.4174
• Monoisotopic Mass: 436.13828438
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)O)CO)Cc1c[nH]c2c1cccc2
• Canonical SMILES: OC[C@@H](C(=O)O)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H20N4O6/c27-11-17(21(30)31)24-19(28)18(9-12-10-23-15-7-3-1-5-13(12)15)26-20(29)14-6-2-4-8-16(14)25-22(26)32/h1-8,10,17-18,23,27H,9,11H2,(H,24,28)(H,25,32)(H,30,31)/t17-,18-/m0/s1
• InChIKey: DVQOFFVZEQIKCM-ROUUACIJSA-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-hydroxypropanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]-3-hydroxypropanoic acid

Database IDs

• PubChem SID: 164264378
• PubChem CID: 1783945

CALCULATED PROPERTIES

• Log P: 1.8390306
• Molar Refractivity: 113.7979 cm^3
• Polarizability: 43.71187 Å^3
• Polar Surface Area: 151.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.3627212
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -0.28414726
• LogD (pH = 7.4): -1.5730566

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds