3-[methyl-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]propanoic acid

C16H21NO3 — CID 82136249

IUPAC3-[methyl-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]propanoic acid
SMILESCN(CCC(=O)O)CC(=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C16H21NO3/c1-17(9-8-16(19)20)11-15(18)14-7-6-12-4-2-3-5-13(12)10-14/h6-7,10H,2-5,8-9,11H2,1H3,(H,19,20)
InChIKeyQSEHEBLHKMWUMB-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.15
Rot. Bonds6

About 3-[methyl-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]propanoic acid

3-[methyl-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]propanoic acid (PubChem CID 82136249) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-[methyl-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]propanoic acid
PubChem CID82136249
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3-[methyl-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]propanoic acid
SMILESCN(CCC(=O)O)CC(=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C16H21NO3/c1-17(9-8-16(19)20)11-15(18)14-7-6-12-4-2-3-5-13(12)10-14/h6-7,10H,2-5,8-9,11H2,1H3,(H,19,20)
InChIKeyQSEHEBLHKMWUMB-UHFFFAOYSA-N
XLogP2.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]-methylamino]-N-methylacetamide
CID 60680971
3-[[2-(2,3-dihydro-1H-indol-5-yl)-2-oxoethyl]-methylamino]propanoic acid
CID 82102384
N,N-dimethyl-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 82121263
3-[methyl-[2-(4-methylphenyl)-2-oxoethyl]amino]propanoic acid
CID 82136245
3-[methyl-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]amino]propanoic acid
CID 60989072
3-[methyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]amino]propanoic acid
CID 82136248
(2S)-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]pentanedioic acid
CID 108795688
1-(2,3-dihydro-1H-inden-5-yl)-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]ethanone
CID 62035275
2-methylsulfanyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 116830081
1-(2,3-dihydro-1H-inden-5-yl)-4-phenylbutane-1,4-dione
CID 90371119
1-(5,6,7,8-tetrahydronaphthalen-2-yl)nonan-1-one
CID 65449682
N-(2-hydroxyethyl)-N-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 60740767

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]propanoic acid (CID 82136249) is 3-[methyl-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]propanoic acid is CN(CCC(=O)O)CC(=O)c1ccc2c(c1)CCCC2.
What is the InChIKey of 3-[methyl-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]propanoic acid?
The InChIKey is QSEHEBLHKMWUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-17(9-8-16(19)20)11-15(18)14-7-6-12-4-2-3-5-13(12)10-14/h6-7,10H,2-5,8-9,11H2,1H3,(H,19,20).
What are the key properties of 3-[methyl-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]propanoic acid?
3-[methyl-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]propanoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]propanoic acid is sourced from PubChem (CID 82136249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).