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

• ChemBase ID: 213219
• Molecular Formular: C29H26N4O5
• Molecular Mass: 510.54054
• Monoisotopic Mass: 510.19031995
• SMILES: n1(c(=O)n(c2c(c1=O)cccc2)C)[C@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)Cc1ccccc1
• Canonical SMILES: OC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](n1c(=O)n(C)c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C29H26N4O5/c1-32-24-14-8-6-12-21(24)27(35)33(29(32)38)25(15-18-9-3-2-4-10-18)26(34)31-23(28(36)37)16-19-17-30-22-13-7-5-11-20(19)22/h2-14,17,23,25,30H,15-16H2,1H3,(H,31,34)(H,36,37)/t23-,25-/m0/s1
• InChIKey: NPOHCHLEKBIPLP-ZCYQVOJMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269129
• PubChem CID: 16404929

CALCULATED PROPERTIES

• Acid pKa: 3.6768816
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9351934
• LogD (pH = 7.4): 0.44169286
• Log P: 3.756333
• Molar Refractivity: 139.9891 cm^3
• Polarizability: 54.467525 Å^3
• Polar Surface Area: 122.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds