3-amino-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoic acid

C13H15NO3 — CID 82348857

IUPAC3-amino-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C13H15NO3/c14-11(7-12(15)16)13(17)10-5-4-8-2-1-3-9(8)6-10/h4-6,11H,1-3,7,14H2,(H,15,16)
InChIKeyUYGJHVXTBVRPRB-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.16
Rot. Bonds4

About 3-amino-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoic acid

3-amino-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoic acid (PubChem CID 82348857) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-amino-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoic acid
PubChem CID82348857
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name3-amino-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C13H15NO3/c14-11(7-12(15)16)13(17)10-5-4-8-2-1-3-9(8)6-10/h4-6,11H,1-3,7,14H2,(H,15,16)
InChIKeyUYGJHVXTBVRPRB-UHFFFAOYSA-N
XLogP1.16
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one;hydrochloride
CID 171323399
3-amino-4-(2,3-dihydro-1H-inden-5-yl)butanoic acid
CID 82350821
(2S)-2-(2,3-dihydro-1H-indene-5-carbonylamino)butanedioic acid
CID 112732992
4-(2,3-dihydro-1H-inden-5-yl)-2-methyl-4-oxobutanoic acid
CID 20509536
2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanoic acid
CID 116922813
3-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)butanoic acid
CID 43240739
1-(2,3-dihydro-1H-inden-5-yl)-3-methylbutan-1-one
CID 43161092
2-methyl-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid
CID 70167994
1-(2,3-dihydro-1H-inden-5-yl)-3-methylpentan-1-one
CID 114873977
3-methyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanoic acid
CID 116922913
3-(2,3-dihydro-1H-inden-5-yl)-3-phenylpropanoic acid
CID 82049898
2-(2,3-dihydro-1H-indene-5-carbonyl)butanenitrile
CID 43670549

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoic acid (CID 82348857) is 3-amino-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoic acid is NC(CC(=O)O)C(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of 3-amino-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoic acid?
The InChIKey is UYGJHVXTBVRPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c14-11(7-12(15)16)13(17)10-5-4-8-2-1-3-9(8)6-10/h4-6,11H,1-3,7,14H2,(H,15,16).
What are the key properties of 3-amino-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoic acid?
3-amino-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoic acid has a molecular weight of 233.27 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoic acid is sourced from PubChem (CID 82348857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).