2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonylamino)butanoic acid

C13H22N2O3 — CID 82750338

IUPAC2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonylamino)butanoic acid
SMILESCCC(NC(=O)N1CCC2CCCCC21)C(=O)O
InChIInChI=1S/C13H22N2O3/c1-2-10(12(16)17)14-13(18)15-8-7-9-5-3-4-6-11(9)15/h9-11H,2-8H2,1H3,(H,14,18)(H,16,17)
InChIKeyWNAYHEZVGVPOGH-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.82
Rot. Bonds3

About 2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonylamino)butanoic acid

2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonylamino)butanoic acid (PubChem CID 82750338) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonylamino)butanoic acid.

Molecular Properties

Compound Name2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonylamino)butanoic acid
PubChem CID82750338
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonylamino)butanoic acid
SMILESCCC(NC(=O)N1CCC2CCCCC21)C(=O)O
InChIInChI=1S/C13H22N2O3/c1-2-10(12(16)17)14-13(18)15-8-7-9-5-3-4-6-11(9)15/h9-11H,2-8H2,1H3,(H,14,18)(H,16,17)
InChIKeyWNAYHEZVGVPOGH-UHFFFAOYSA-N
XLogP1.82
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonylamino)-5-amino-5-oxopentanoic acid
CID 82753203
N-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 115599234
(2S)-2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]amino]hexanoic acid
CID 107146655
(2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-4-amino-4-oxobutanoic acid
CID 63717544
(2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)-3-methylpentanoic acid
CID 61206521
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonylamino)-4-methylsulfanylbutanoic acid
CID 65320045
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonylamino)-4-methoxybutanoic acid
CID 65320187
(2S)-2-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)amino]butanoic acid
CID 103197364
N-propyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 115599238
(2R)-2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)pentanoic acid
CID 107566655
(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid
CID 70398798
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonylamino)-2-methylpropanoic acid
CID 65319645

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonylamino)butanoic acid?
The IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonylamino)butanoic acid (CID 82750338) is 2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonylamino)butanoic acid.
What is the SMILES notation for 2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonylamino)butanoic acid?
The canonical SMILES for 2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonylamino)butanoic acid is CCC(NC(=O)N1CCC2CCCCC21)C(=O)O.
What is the InChIKey of 2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonylamino)butanoic acid?
The InChIKey is WNAYHEZVGVPOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-2-10(12(16)17)14-13(18)15-8-7-9-5-3-4-6-11(9)15/h9-11H,2-8H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonylamino)butanoic acid?
2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonylamino)butanoic acid has a molecular weight of 254.33 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonylamino)butanoic acid is sourced from PubChem (CID 82750338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).