(2R)-2-[(2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]propanamido]-3-(methylsulfanyl)propanoic acid

• ChemBase ID: 211209
• Molecular Formular: C24H26N4O6S
• Molecular Mass: 498.55144
• Monoisotopic Mass: 498.15730557
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CSC)C)Cc1ccccc1
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)C
• InChI: InChI=1S/C24H26N4O6S/c1-14(20(29)26-18(13-35-2)23(32)33)25-21(30)19(12-15-8-4-3-5-9-15)28-22(31)16-10-6-7-11-17(16)27-24(28)34/h3-11,14,18-19H,12-13H2,1-2H3,(H,25,30)(H,26,29)(H,27,34)(H,32,33)/t14-,18-,19-/m0/s1
• InChIKey: JBOJTAPDQOZEQD-JVPBZIDWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267119
• PubChem CID: 16403726

CALCULATED PROPERTIES

• Acid pKa: 3.7164123
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.90326977
• LogD (pH = 7.4): -0.6126166
• Log P: 2.6862206
• Molar Refractivity: 130.8424 cm^3
• Polarizability: 49.566948 Å^3
• Polar Surface Area: 144.91 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds