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

• ChemBase ID: 213117
• Molecular Formular: C23H21N5O6
• Molecular Mass: 463.44274
• Monoisotopic Mass: 463.14918342
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](CC(=O)N)C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: NC(=O)C[C@H](C(=O)O)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H21N5O6/c24-19(29)10-17(22(32)33)26-20(30)18(9-12-11-25-15-7-3-1-5-13(12)15)28-21(31)14-6-2-4-8-16(14)27-23(28)34/h1-8,11,17-18,25H,9-10H2,(H2,24,29)(H,26,30)(H,27,34)(H,32,33)/t17-,18+/m1/s1
• InChIKey: PWLQAWARDCIIRY-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269027
• PubChem CID: 16404865

CALCULATED PROPERTIES

• Acid pKa: 3.4045234
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -0.64606315
• LogD (pH = 7.4): -1.9646269
• Log P: 1.437186
• Molar Refractivity: 120.1118 cm^3
• Polarizability: 46.156296 Å^3
• Polar Surface Area: 174.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds