3-[(3R,3'S,3'aS,6'aR)-5'-[(4-methoxyphenyl)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: 208130
• Molecular Formular: C24H23N3O6
• Molecular Mass: 449.45592
• Monoisotopic Mass: 449.15868547
• SMILES: N1(C(=O)[C@H]2[C@@]3(C(=O)Nc4c3cccc4)N[C@H]([C@H]2C1=O)CCC(=O)O)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)[C@H]2[C@@H](C1=O)[C@]1(N[C@H]2CCC(=O)O)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C24H23N3O6/c1-33-14-8-6-13(7-9-14)12-27-21(30)19-17(10-11-18(28)29)26-24(20(19)22(27)31)15-4-2-3-5-16(15)25-23(24)32/h2-9,17,19-20,26H,10-12H2,1H3,(H,25,32)(H,28,29)/t17-,19+,20-,24-/m0/s1
• InChIKey: KWKFEPAZYTYSCC-GHCZAOPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,3'S,3'aS,6'aR)-5'-[(4-methoxyphenyl)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-[(3R,3'S,3'aS,6'aR)-5'-[(4-methoxyphenyl)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: 164264040
• PubChem CID: 16402096

CALCULATED PROPERTIES

• Acid pKa: 3.5561109
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.2926983
• LogD (pH = 7.4): -1.3448747
• Log P: -1.2915851
• Molar Refractivity: 116.9588 cm^3
• Polarizability: 45.088604 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds