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

• ChemBase ID: 214784
• Molecular Formular: C22H20N4O5
• Molecular Mass: 420.418
• Monoisotopic Mass: 420.14336976
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@@H](C(=O)N[C@H](C(=O)O)C)Cc1c[nH]c2c1cccc2
• Canonical SMILES: OC(=O)[C@@H](NC(=O)[C@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C22H20N4O5/c1-12(21(29)30)24-19(27)18(10-13-11-23-16-8-4-2-6-14(13)16)26-20(28)15-7-3-5-9-17(15)25-22(26)31/h2-9,11-12,18,23H,10H2,1H3,(H,24,27)(H,25,31)(H,29,30)/t12-,18+/m0/s1
• InChIKey: GYOJIGOZFOQNOB-KPZWWZAWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270694
• PubChem CID: 6851322

CALCULATED PROPERTIES

• Acid pKa: 3.4609823
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.85678744
• LogD (pH = 7.4): -0.50077873
• Log P: 2.8859406
• Molar Refractivity: 112.2542 cm^3
• Polarizability: 43.060905 Å^3
• Polar Surface Area: 131.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds