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

C19H24N2O4 — CID 119225256

IUPAC2-[(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)amino]propanoic acid
SMILESCC(NC(=O)C1CC2CCCCC2N1C(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C19H24N2O4/c1-12(19(24)25)20-17(22)16-11-14-9-5-6-10-15(14)21(16)18(23)13-7-3-2-4-8-13/h2-4,7-8,12,14-16H,5-6,9-11H2,1H3,(H,20,22)(H,24,25)
InChIKeyLETYCCOUPYEEQC-UHFFFAOYSA-N
MW344.41 g/mol
LogP2.05
Rot. Bonds4

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

2-[(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)amino]propanoic acid (PubChem CID 119225256) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is 2-[(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)amino]propanoic acid
PubChem CID119225256
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name2-[(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)amino]propanoic acid
SMILESCC(NC(=O)C1CC2CCCCC2N1C(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C19H24N2O4/c1-12(19(24)25)20-17(22)16-11-14-9-5-6-10-15(14)21(16)18(23)13-7-3-2-4-8-13/h2-4,7-8,12,14-16H,5-6,9-11H2,1H3,(H,20,22)(H,24,25)
InChIKeyLETYCCOUPYEEQC-UHFFFAOYSA-N
XLogP2.05
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-[[1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid
CID 119348761
1-benzoyl-N-(1-phenylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 112805006
methyl (2S,3aS,7aS)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11162004
methyl 2-[[(2S,3aR,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]acetate
CID 124776472
(2S,3aR,7aR)-1-(3-chlorobenzoyl)-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 124736222
3-[[(2S,3aS,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid
CID 129466820
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-[(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)-methylamino]propanoic acid
CID 119232679
(2S)-2-[(1-benzoylpiperidine-4-carbonyl)amino]propanoic acid
CID 119238348
(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119544723
(2R,4R)-3-benzoyl-2-cyclohexyl-N-[(2R)-3-methylbutan-2-yl]-1,3-thiazolidine-4-carboxamide
CID 7216276

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)amino]propanoic acid?
The IUPAC name of 2-[(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)amino]propanoic acid (CID 119225256) is 2-[(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-[(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-[(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)amino]propanoic acid is CC(NC(=O)C1CC2CCCCC2N1C(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 2-[(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)amino]propanoic acid?
The InChIKey is LETYCCOUPYEEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-12(19(24)25)20-17(22)16-11-14-9-5-6-10-15(14)21(16)18(23)13-7-3-2-4-8-13/h2-4,7-8,12,14-16H,5-6,9-11H2,1H3,(H,20,22)(H,24,25).
What are the key properties of 2-[(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)amino]propanoic acid?
2-[(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)amino]propanoic acid has a molecular weight of 344.41 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 119225256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).