3-[(3'aS,6'aR)-5'-benzyl-5-methyl-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanoic acid

• ChemBase ID: 208531
• Molecular Formular: C24H23N3O5
• Molecular Mass: 433.45652
• Monoisotopic Mass: 433.16377085
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3ccccc3)C(N2)CCC(=O)O)C(=O)Nc2c1cc(cc2)C
• Canonical SMILES: OC(=O)CCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)Cc1ccccc1)C(=O)Nc1c2cc(C)cc1
• InChI: InChI=1S/C24H23N3O5/c1-13-7-8-16-15(11-13)24(23(32)25-16)20-19(17(26-24)9-10-18(28)29)21(30)27(22(20)31)12-14-5-3-2-4-6-14/h2-8,11,17,19-20,26H,9-10,12H2,1H3,(H,25,32)(H,28,29)/t17?,19-,20+,24?/m1/s1
• InChIKey: YJTFAPLZYSXKBF-FYGMXOSSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3'aS,6'aR)-5'-benzyl-5-methyl-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanoic acid
• IUPAC Traditional name: 3-[(3'aS,6'aR)-5'-benzyl-5-methyl-2,4',6'-trioxo-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanoic acid

Database IDs

• PubChem SID: 164264441
• PubChem CID: 16402301

CALCULATED PROPERTIES

• Acid pKa: 3.5180922
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.6216274
• LogD (pH = 7.4): -0.6714318
• Log P: -0.62065977
• Molar Refractivity: 115.5368 cm^3
• Polarizability: 44.306503 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds