2-[[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]methyl]-2-ethylbutanoic acid

C20H27NO4 — CID 120688866

IUPAC2-[[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)CCC(=O)c1ccc2c(c1)CCC2)C(=O)O
InChIInChI=1S/C20H27NO4/c1-3-20(4-2,19(24)25)13-21-18(23)11-10-17(22)16-9-8-14-6-5-7-15(14)12-16/h8-9,12H,3-7,10-11,13H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyOEKGXYQGAAVJHN-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.15
Rot. Bonds9

About 2-[[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]methyl]-2-ethylbutanoic acid

2-[[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]methyl]-2-ethylbutanoic acid (PubChem CID 120688866) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is 2-[[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]methyl]-2-ethylbutanoic acid
PubChem CID120688866
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name2-[[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)CCC(=O)c1ccc2c(c1)CCC2)C(=O)O
InChIInChI=1S/C20H27NO4/c1-3-20(4-2,19(24)25)13-21-18(23)11-10-17(22)16-9-8-14-6-5-7-15(14)12-16/h8-9,12H,3-7,10-11,13H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyOEKGXYQGAAVJHN-UHFFFAOYSA-N
XLogP3.15
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]methyl]-2-ethylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-(2-amino-2-ethylbutyl)-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide
CID 119640425
ethyl 2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]acetate
CID 108807177
4-(2,3-dihydro-1H-inden-5-yl)-N-[2-(ethylamino)ethyl]-4-oxobutanamide
CID 119505485
4-(2,3-dihydro-1H-inden-5-yl)-4-oxo-N-prop-2-ynylbutanamide
CID 30602319
N-tert-butyl-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide
CID 94282659
4-(2,3-dihydro-1H-inden-5-yl)-N-[2-(ethylamino)ethyl]-4-oxobutanamide;hydrochloride
CID 119505484
4-(2,3-dihydro-1H-inden-5-yl)-N-(2-hydroxypropyl)-4-oxobutanamide
CID 78856508
4-(2,3-dihydro-1H-inden-5-yl)-4-oxo-N-prop-2-enylbutanamide
CID 78792080
N-[2-(methylamino)ethyl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide;hydrochloride
CID 119504083
4-(2,3-dihydro-1H-inden-5-yl)-N-[3-(dimethylamino)propyl]-4-oxobutanamide
CID 94314016
1-(2,3-dihydro-1H-inden-5-yl)-4-phenylbutane-1,4-dione
CID 90371119
N-[(2R)-2-(ethylamino)propyl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 120653209

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]methyl]-2-ethylbutanoic acid (CID 120688866) is 2-[[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNC(=O)CCC(=O)c1ccc2c(c1)CCC2)C(=O)O.
What is the InChIKey of 2-[[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]methyl]-2-ethylbutanoic acid?
The InChIKey is OEKGXYQGAAVJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-3-20(4-2,19(24)25)13-21-18(23)11-10-17(22)16-9-8-14-6-5-7-15(14)12-16/h8-9,12H,3-7,10-11,13H2,1-2H3,(H,21,23)(H,24,25).
What are the key properties of 2-[[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]methyl]-2-ethylbutanoic acid?
2-[[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]methyl]-2-ethylbutanoic acid has a molecular weight of 345.44 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 120688866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).