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

• ChemBase ID: 209708
• Molecular Formular: C23H22N4O6
• Molecular Mass: 450.44398
• Monoisotopic Mass: 450.15393444
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)O)C(O)C)Cc1c[nH]c2c1cccc2
• Canonical SMILES: CC([C@@H](C(=O)O)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2)O
• InChI: InChI=1S/C23H22N4O6/c1-12(28)19(22(31)32)26-20(29)18(10-13-11-24-16-8-4-2-6-14(13)16)27-21(30)15-7-3-5-9-17(15)25-23(27)33/h2-9,11-12,18-19,24,28H,10H2,1H3,(H,25,33)(H,26,29)(H,31,32)/t12?,18-,19-/m0/s1
• InChIKey: HVOXVMJQPASPIQ-MBXYGVAOSA-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]-3-hydroxybutanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]-3-hydroxybutanoic acid

Database IDs

• PubChem SID: 164265618
• PubChem CID: 16402912

CALCULATED PROPERTIES

• Acid pKa: 3.4131062
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 0.18056925
• LogD (pH = 7.4): -1.1440068
• Log P: 2.2556057
• Molar Refractivity: 118.2167 cm^3
• Polarizability: 45.544857 Å^3
• Polar Surface Area: 151.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds