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

C19H24N2O4 — CID 129466820

IUPAC3-[[(2S,3aS,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)c1ccccc1
InChIInChI=1S/C19H24N2O4/c22-17(23)10-11-20-18(24)16-12-14-8-4-5-9-15(14)21(16)19(25)13-6-2-1-3-7-13/h1-3,6-7,14-16H,4-5,8-12H2,(H,20,24)(H,22,23)/t14-,15+,16-/m0/s1
InChIKeyUKHLCITUWNDJDJ-XHSDSOJGSA-N
MW344.41 g/mol
LogP2.05
Rot. Bonds5

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

3-[[(2S,3aS,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid (PubChem CID 129466820) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is 3-[[(2S,3aS,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2S,3aS,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid
PubChem CID129466820
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name3-[[(2S,3aS,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)c1ccccc1
InChIInChI=1S/C19H24N2O4/c22-17(23)10-11-20-18(24)16-12-14-8-4-5-9-15(14)21(16)19(25)13-6-2-1-3-7-13/h1-3,6-7,14-16H,4-5,8-12H2,(H,20,24)(H,22,23)/t14-,15+,16-/m0/s1
InChIKeyUKHLCITUWNDJDJ-XHSDSOJGSA-N
XLogP2.05
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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 3-[[(2S,3aS,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

N-(3-aminopropyl)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119406820
1-benzoyl-N-[3-(methylamino)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119431726
methyl 2-[[(2S,3aR,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]acetate
CID 124776472
1-benzoyl-N-(2-piperidin-3-ylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119557144
3-[(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)-methylamino]propanoic acid
CID 119232679
2-[(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)amino]propanoic acid
CID 119225256
methyl (2S,3aS,7aS)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11162004
1-(4-chlorobenzoyl)-N-[2-(methylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 119503753
1-benzoyl-N-(1-phenylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 112805006
N-(3-aminopropyl)-1-(4-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119408430
1-benzoyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 56579721
N-[2-(ethylamino)ethyl]-1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119506894

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3aS,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[(2S,3aS,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid (CID 129466820) is 3-[[(2S,3aS,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(2S,3aS,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[(2S,3aS,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)c1ccccc1.
What is the InChIKey of 3-[[(2S,3aS,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid?
The InChIKey is UKHLCITUWNDJDJ-XHSDSOJGSA-N. The full InChI is InChI=1S/C19H24N2O4/c22-17(23)10-11-20-18(24)16-12-14-8-4-5-9-15(14)21(16)19(25)13-6-2-1-3-7-13/h1-3,6-7,14-16H,4-5,8-12H2,(H,20,24)(H,22,23)/t14-,15+,16-/m0/s1.
What are the key properties of 3-[[(2S,3aS,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid?
3-[[(2S,3aS,7aR)-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, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,3aS,7aR)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 129466820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).