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

• ChemBase ID: 212136
• Molecular Formular: C29H28N4O7
• Molecular Mass: 544.55522
• Monoisotopic Mass: 544.19579926
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CO)Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: OC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C29H28N4O7/c34-17-23(28(38)39)31-25(35)22(15-18-9-3-1-4-10-18)30-26(36)24(16-19-11-5-2-6-12-19)33-27(37)20-13-7-8-14-21(20)32-29(33)40/h1-14,22-24,34H,15-17H2,(H,30,36)(H,31,35)(H,32,40)(H,38,39)/t22-,23-,24-/m0/s1
• InChIKey: IYUNIGJVFWQOET-HJOGWXRNSA-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-phenylpropanamido]-3-hydroxypropanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido]-3-phenylpropanamido]-3-hydroxypropanoic acid

Database IDs

• PubChem SID: 164268046
• PubChem CID: 16404276

CALCULATED PROPERTIES

• Acid pKa: 3.6587965
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 1.0214691
• LogD (pH = 7.4): -0.4615847
• Log P: 2.860076
• Molar Refractivity: 144.6278 cm^3
• Polarizability: 54.856323 Å^3
• Polar Surface Area: 165.14 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds