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

• ChemBase ID: 213452
• Molecular Formular: C21H21N3O5S
• Molecular Mass: 427.47354
• Monoisotopic Mass: 427.12019179
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)O)CSC)Cc1ccccc1
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C21H21N3O5S/c1-30-12-16(20(27)28)22-18(25)17(11-13-7-3-2-4-8-13)24-19(26)14-9-5-6-10-15(14)23-21(24)29/h2-10,16-17H,11-12H2,1H3,(H,22,25)(H,23,29)(H,27,28)/t16-,17-/m0/s1
• InChIKey: NOYPLWXKHCPAQM-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269362
• PubChem CID: 16405052

CALCULATED PROPERTIES

• Acid pKa: 3.4491365
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1822225
• LogD (pH = 7.4): -0.16726679
• Log P: 3.2227397
• Molar Refractivity: 113.545 cm^3
• Polarizability: 42.80022 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds