4-oxo-4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]butanoic acid

C17H23NO3 — CID 16641378

IUPAC4-oxo-4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]butanoic acid
SMILESCCC(NC(=O)CCC(=O)O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C17H23NO3/c1-2-15(18-16(19)9-10-17(20)21)14-8-7-12-5-3-4-6-13(12)11-14/h7-8,11,15H,2-6,9-10H2,1H3,(H,18,19)(H,20,21)
InChIKeyXVVLHZFBRNTYJW-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.00
Rot. Bonds6

About 4-oxo-4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]butanoic acid

4-oxo-4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]butanoic acid (PubChem CID 16641378) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-oxo-4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]butanoic acid
PubChem CID16641378
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name4-oxo-4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]butanoic acid
SMILESCCC(NC(=O)CCC(=O)O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C17H23NO3/c1-2-15(18-16(19)9-10-17(20)21)14-8-7-12-5-3-4-6-13(12)11-14/h7-8,11,15H,2-6,9-10H2,1H3,(H,18,19)(H,20,21)
InChIKeyXVVLHZFBRNTYJW-UHFFFAOYSA-N
XLogP3.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]butanoic acid?
The IUPAC name of 4-oxo-4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]butanoic acid (CID 16641378) is 4-oxo-4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]butanoic acid?
The canonical SMILES for 4-oxo-4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]butanoic acid is CCC(NC(=O)CCC(=O)O)c1ccc2c(c1)CCCC2.
What is the InChIKey of 4-oxo-4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]butanoic acid?
The InChIKey is XVVLHZFBRNTYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-2-15(18-16(19)9-10-17(20)21)14-8-7-12-5-3-4-6-13(12)11-14/h7-8,11,15H,2-6,9-10H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-oxo-4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]butanoic acid?
4-oxo-4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]butanoic acid has a molecular weight of 289.38 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]butanoic acid is sourced from PubChem (CID 16641378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).