1-[(2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]propanoyl]piperidine-4-carboxylic acid

• ChemBase ID: 211521
• Molecular Formular: C26H28N4O6
• Molecular Mass: 492.52372
• Monoisotopic Mass: 492.20088464
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N1CCC(C(=O)O)CC1)C)Cc1ccccc1
• Canonical SMILES: C[C@@H](C(=O)N1CCC(CC1)C(=O)O)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C26H28N4O6/c1-16(23(32)29-13-11-18(12-14-29)25(34)35)27-22(31)21(15-17-7-3-2-4-8-17)30-24(33)19-9-5-6-10-20(19)28-26(30)36/h2-10,16,18,21H,11-15H2,1H3,(H,27,31)(H,28,36)(H,34,35)/t16-,21-/m0/s1
• InChIKey: QSDALNKTMACYSH-KKSFZXQISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]propanoyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(2S)-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido]propanoyl]piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164267431
• PubChem CID: 16403913

CALCULATED PROPERTIES

• Acid pKa: 4.159127
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.1432568
• LogD (pH = 7.4): -0.560197
• Log P: 2.5006988
• Molar Refractivity: 131.1652 cm^3
• Polarizability: 49.44826 Å^3
• Polar Surface Area: 136.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds