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

• ChemBase ID: 214828
• Molecular Formular: C25H26N4O5
• Molecular Mass: 462.49774
• Monoisotopic Mass: 462.19031995
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@@H](C(=O)O)Cc1c[nH]c2c1cccc2)CC(C)C
• Canonical SMILES: CC(C[C@H](n1c(=O)[nH]c2c(c1=O)cccc2)C(=O)N[C@@H](C(=O)O)Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C25H26N4O5/c1-14(2)11-21(29-23(31)17-8-4-6-10-19(17)28-25(29)34)22(30)27-20(24(32)33)12-15-13-26-18-9-5-3-7-16(15)18/h3-10,13-14,20-21,26H,11-12H2,1-2H3,(H,27,30)(H,28,34)(H,32,33)/t20-,21+/m1/s1
• InChIKey: JDCCMERWOVUAQP-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270738
• PubChem CID: 16405499

CALCULATED PROPERTIES

• Acid pKa: 3.6996906
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.3409445
• LogD (pH = 7.4): 0.83440864
• Log P: 4.140051
• Molar Refractivity: 125.9278 cm^3
• Polarizability: 48.570644 Å^3
• Polar Surface Area: 131.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds