(2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 208704
• Molecular Formular: C24H24N4O5S
• Molecular Mass: 480.53616
• Monoisotopic Mass: 480.14674089
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)O)CCSC)Cc1c[nH]c2c1cccc2
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H24N4O5S/c1-34-11-10-19(23(31)32)26-21(29)20(12-14-13-25-17-8-4-2-6-15(14)17)28-22(30)16-7-3-5-9-18(16)27-24(28)33/h2-9,13,19-20,25H,10-12H2,1H3,(H,26,29)(H,27,33)(H,31,32)/t19-,20-/m0/s1
• InChIKey: RTUGCUGIZCZLPG-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264614
• PubChem CID: 1785075

CALCULATED PROPERTIES

• Acid pKa: 3.5456429
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.589615
• LogD (pH = 7.4): 0.1760792
• Log P: 3.537369
• Molar Refractivity: 129.3429 cm^3
• Polarizability: 49.797718 Å^3
• Polar Surface Area: 131.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds