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

C16H23NO2 — CID 115219521

IUPAC2-methyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]propanoic acid
SMILESCC(CNCCc1ccc2c(c1)CCCC2)C(=O)O
InChIInChI=1S/C16H23NO2/c1-12(16(18)19)11-17-9-8-13-6-7-14-4-2-3-5-15(14)10-13/h6-7,10,12,17H,2-5,8-9,11H2,1H3,(H,18,19)
InChIKeyBGFYDUPGFIVNEH-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.42
Rot. Bonds6

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

2-methyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]propanoic acid (PubChem CID 115219521) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-methyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]propanoic acid
PubChem CID115219521
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name2-methyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]propanoic acid
SMILESCC(CNCCc1ccc2c(c1)CCCC2)C(=O)O
InChIInChI=1S/C16H23NO2/c1-12(16(18)19)11-17-9-8-13-6-7-14-4-2-3-5-15(14)10-13/h6-7,10,12,17H,2-5,8-9,11H2,1H3,(H,18,19)
InChIKeyBGFYDUPGFIVNEH-UHFFFAOYSA-N
XLogP2.42
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]propanoic acid
CID 115240814
2-amino-3-[2-(2,3-dihydro-1H-inden-5-yl)ethylamino]propanoic acid
CID 115240823
3-[2-(4-fluorophenyl)ethylamino]-2-methylpropanoic acid
CID 43538395
3-amino-2-methyl-N-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 115153778
2-methyl-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoic acid
CID 62676412
methyl 3-[2-(2,3-dihydro-1H-inden-5-yl)ethylamino]propanoate
CID 115232486
3-(2,3-dihydro-1H-indene-5-carbonylamino)-2-methylpropanoic acid
CID 55105106
3-[2-(3H-benzimidazol-5-yl)ethylamino]-2-methylpropanoic acid
CID 115219571
N-(2-methylpropyl)-6-(5,6,7,8-tetrahydronaphthalen-2-yl)hexan-1-amine
CID 65308449
4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-2-methylbutanoic acid
CID 115220891
3-methyl-N-(2-methylpropyl)-5-(5,6,7,8-tetrahydronaphthalen-2-yl)pentan-1-amine
CID 65305015
N'-[2-(2,3-dihydro-1H-inden-5-yl)ethyl]-N-ethylethane-1,2-diamine
CID 115205974

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]propanoic acid?
The IUPAC name of 2-methyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]propanoic acid (CID 115219521) is 2-methyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]propanoic acid?
The canonical SMILES for 2-methyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]propanoic acid is CC(CNCCc1ccc2c(c1)CCCC2)C(=O)O.
What is the InChIKey of 2-methyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]propanoic acid?
The InChIKey is BGFYDUPGFIVNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12(16(18)19)11-17-9-8-13-6-7-14-4-2-3-5-15(14)10-13/h6-7,10,12,17H,2-5,8-9,11H2,1H3,(H,18,19).
What are the key properties of 2-methyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]propanoic acid?
2-methyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]propanoic acid has a molecular weight of 261.37 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]propanoic acid is sourced from PubChem (CID 115219521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).