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

• ChemBase ID: 209447
• Molecular Formular: C22H20N4O5
• Molecular Mass: 420.418
• Monoisotopic Mass: 420.14336976
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)CCn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C22H20N4O5/c27-19(9-10-26-20(28)15-6-2-4-8-17(15)25-22(26)31)24-18(21(29)30)11-13-12-23-16-7-3-1-5-14(13)16/h1-8,12,18,23H,9-11H2,(H,24,27)(H,25,31)(H,29,30)/t18-/m0/s1
• InChIKey: ZFNPURYBEISZRW-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265357
• PubChem CID: 1786622

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.5679872
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.62796164
• LogD (pH = 7.4): -0.7997948
• Log P: 2.554189
• Molar Refractivity: 112.4597 cm^3
• Polarizability: 43.061024 Å^3
• Polar Surface Area: 131.6 Å^2
• Rotatable Bonds: 7

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds