3-(5-butan-2-yl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid

C20H23N3O5 — CID 4896180

IUPAC3-(5-butan-2-yl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid
SMILESCCC(C)N1C(=O)C2C(CCC(=O)O)NC3(C(=O)Nc4ccccc43)C2C1=O
InChIInChI=1S/C20H23N3O5/c1-3-10(2)23-17(26)15-13(8-9-14(24)25)22-20(16(15)18(23)27)11-6-4-5-7-12(11)21-19(20)28/h4-7,10,13,15-16,22H,3,8-9H2,1-2H3,(H,21,28)(H,24,25)
InChIKeyLKURVQPMFDXGSX-UHFFFAOYSA-N
MW385.42 g/mol
LogP1.07
Rot. Bonds5

About 3-(5-butan-2-yl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid

3-(5-butan-2-yl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid (PubChem CID 4896180) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is 3-(5-butan-2-yl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-butan-2-yl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid
PubChem CID4896180
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name3-(5-butan-2-yl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid
SMILESCCC(C)N1C(=O)C2C(CCC(=O)O)NC3(C(=O)Nc4ccccc43)C2C1=O
InChIInChI=1S/C20H23N3O5/c1-3-10(2)23-17(26)15-13(8-9-14(24)25)22-20(16(15)18(23)27)11-6-4-5-7-12(11)21-19(20)28/h4-7,10,13,15-16,22H,3,8-9H2,1-2H3,(H,21,28)(H,24,25)
InChIKeyLKURVQPMFDXGSX-UHFFFAOYSA-N
XLogP1.07
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[(1S,3R,3aS,6aS)-5-[(2S)-butan-2-yl]-5'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 124824884
(1S,3S,3aR,6aS)-1-benzyl-5-[(2R)-butan-2-yl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 11910434
5-butan-2-yl-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4871033
(1S,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 11910759
3-[(1R,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-7'-chloro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 11910326
(1R,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 11910171
(1R,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 51555096
3-[(1R,3R,3aR,6aR)-2',4,6-trioxo-5-[(1S)-1-phenylethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 100850611
3-[(1S,3S,3aR,6aS)-5-[(2R)-butan-2-yl]-6',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 11910328
3-[(1S,3S,3aR,6aS)-2',4,6-trioxo-5-[(1S)-1-phenylethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
CID 93051887
3-(5-butan-2-yl-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid
CID 4899391
3-[(1S,3R,3aR,6aS)-5-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 11909991

Frequently Asked Questions

What is the IUPAC name of 3-(5-butan-2-yl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid?
The IUPAC name of 3-(5-butan-2-yl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid (CID 4896180) is 3-(5-butan-2-yl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid.
What is the SMILES notation for 3-(5-butan-2-yl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid?
The canonical SMILES for 3-(5-butan-2-yl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid is CCC(C)N1C(=O)C2C(CCC(=O)O)NC3(C(=O)Nc4ccccc43)C2C1=O.
What is the InChIKey of 3-(5-butan-2-yl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid?
The InChIKey is LKURVQPMFDXGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-3-10(2)23-17(26)15-13(8-9-14(24)25)22-20(16(15)18(23)27)11-6-4-5-7-12(11)21-19(20)28/h4-7,10,13,15-16,22H,3,8-9H2,1-2H3,(H,21,28)(H,24,25).
What are the key properties of 3-(5-butan-2-yl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid?
3-(5-butan-2-yl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid has a molecular weight of 385.42 g/mol, XLogP of 1.07, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-butan-2-yl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanoic acid is sourced from PubChem (CID 4896180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).