3-[(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)-methylamino]propanoic acid

C20H26N2O4 — CID 119232679

IUPAC3-[(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)C1CC2CCCCC2N1C(=O)c1ccccc1
InChIInChI=1S/C20H26N2O4/c1-21(12-11-18(23)24)20(26)17-13-15-9-5-6-10-16(15)22(17)19(25)14-7-3-2-4-8-14/h2-4,7-8,15-17H,5-6,9-13H2,1H3,(H,23,24)
InChIKeyUTPLZUSCEQFDEU-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.39
Rot. Bonds5

About 3-[(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)-methylamino]propanoic acid

3-[(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)-methylamino]propanoic acid (PubChem CID 119232679) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 3-[(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)-methylamino]propanoic acid
PubChem CID119232679
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name3-[(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)C1CC2CCCCC2N1C(=O)c1ccccc1
InChIInChI=1S/C20H26N2O4/c1-21(12-11-18(23)24)20(26)17-13-15-9-5-6-10-16(15)22(17)19(25)14-7-3-2-4-8-14/h2-4,7-8,15-17H,5-6,9-13H2,1H3,(H,23,24)
InChIKeyUTPLZUSCEQFDEU-UHFFFAOYSA-N
XLogP2.39
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)-methylamino]propanoic acid with MolForge

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Related Compounds

N-(3-amino-2,2-dimethylpropyl)-1-benzoyl-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119654629
3-[[(2S,3aS,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid
CID 129466820
methyl (2S,3aS,7aS)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11162004
(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119544723
methyl 2-[[(2S,3aR,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]acetate
CID 124776472
2-[(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)amino]propanoic acid
CID 119225256
1-benzoyl-N-(1-phenylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 112805006
1-benzoyl-N-[3-(methylamino)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119431726
N-(3-aminopropyl)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119406820
[3-(aminomethyl)pyrrolidin-1-yl]-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)methanone;hydrochloride
CID 119485168
3-[methyl-(2-phenyloxane-3-carbonyl)amino]propanoic acid
CID 60989897
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)methanone
CID 120660054

Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)-methylamino]propanoic acid?
The IUPAC name of 3-[(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)-methylamino]propanoic acid (CID 119232679) is 3-[(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)-methylamino]propanoic acid.
What is the SMILES notation for 3-[(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)-methylamino]propanoic acid?
The canonical SMILES for 3-[(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)C1CC2CCCCC2N1C(=O)c1ccccc1.
What is the InChIKey of 3-[(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)-methylamino]propanoic acid?
The InChIKey is UTPLZUSCEQFDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-21(12-11-18(23)24)20(26)17-13-15-9-5-6-10-16(15)22(17)19(25)14-7-3-2-4-8-14/h2-4,7-8,15-17H,5-6,9-13H2,1H3,(H,23,24).
What are the key properties of 3-[(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)-methylamino]propanoic acid?
3-[(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)-methylamino]propanoic acid has a molecular weight of 358.44 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)-methylamino]propanoic acid is sourced from PubChem (CID 119232679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).