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

• ChemBase ID: 210160
• Molecular Formular: C23H22N4O5S
• Molecular Mass: 466.50958
• Monoisotopic Mass: 466.13109082
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)O)CSC)Cc1c[nH]c2c1cccc2
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H22N4O5S/c1-33-12-18(22(30)31)25-20(28)19(10-13-11-24-16-8-4-2-6-14(13)16)27-21(29)15-7-3-5-9-17(15)26-23(27)32/h2-9,11,18-19,24H,10,12H2,1H3,(H,25,28)(H,26,32)(H,30,31)/t18-,19-/m0/s1
• InChIKey: SDWVSIFDQKGCHO-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266070
• PubChem CID: 1790070

CALCULATED PROPERTIES

• Acid pKa: 3.4842052
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.3146468
• LogD (pH = 7.4): -0.058585513
• Log P: 3.3215017
• Molar Refractivity: 124.6315 cm^3
• Polarizability: 47.96202 Å^3
• Polar Surface Area: 131.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds