(2S)-2-[(2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]-3-methylbutanamido]-3-methylpentanoic acid

• ChemBase ID: 211102
• Molecular Formular: C28H34N4O6
• Molecular Mass: 522.59276
• Monoisotopic Mass: 522.24783483
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(CC)C)C(C)C)Cc1ccccc1
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)C
• InChI: InChI=1S/C28H34N4O6/c1-5-17(4)23(27(36)37)31-25(34)22(16(2)3)30-24(33)21(15-18-11-7-6-8-12-18)32-26(35)19-13-9-10-14-20(19)29-28(32)38/h6-14,16-17,21-23H,5,15H2,1-4H3,(H,29,38)(H,30,33)(H,31,34)(H,36,37)/t17?,21-,22-,23-/m0/s1
• InChIKey: KRKPXFNVOIIJMC-PRKPZBFWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267012
• PubChem CID: 16403661

CALCULATED PROPERTIES

• Acid pKa: 3.9845111
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.94586
• LogD (pH = 7.4): 1.302283
• Log P: 4.4702187
• Molar Refractivity: 141.0573 cm^3
• Polarizability: 53.83023 Å^3
• Polar Surface Area: 144.91 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds