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

• ChemBase ID: 212812
• Molecular Formular: C23H24N4O6S
• Molecular Mass: 484.52486
• Monoisotopic Mass: 484.14165551
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)O)CSCNC(=O)C)Cc1ccccc1
• Canonical SMILES: CC(=O)NCSC[C@@H](C(=O)O)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C23H24N4O6S/c1-14(28)24-13-34-12-18(22(31)32)25-20(29)19(11-15-7-3-2-4-8-15)27-21(30)16-9-5-6-10-17(16)26-23(27)33/h2-10,18-19H,11-13H2,1H3,(H,24,28)(H,25,29)(H,26,33)(H,31,32)/t18-,19-/m0/s1
• InChIKey: IYDLBYSWONWDDX-OALUTQOASA-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-[(acetamidomethyl)sulfanyl]propanoic acid
• IUPAC Traditional name: (2R)-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido]-3-[(acetamidomethyl)sulfanyl]propanoic acid

Database IDs

• PubChem SID: 164268722
• PubChem CID: 16404678

CALCULATED PROPERTIES

• Acid pKa: 3.446363
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.1532237
• LogD (pH = 7.4): -1.5008091
• Log P: 1.8899597
• Molar Refractivity: 126.0825 cm^3
• Polarizability: 47.742886 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