4-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]butanoic acid

C16H21NO3 — CID 119170863

IUPAC4-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)CC1CCCc2ccccc21
InChIInChI=1S/C16H21NO3/c18-15(17-10-4-9-16(19)20)11-13-7-3-6-12-5-1-2-8-14(12)13/h1-2,5,8,13H,3-4,6-7,9-11H2,(H,17,18)(H,19,20)
InChIKeyJSXHDPDEYNUAPE-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.48
Rot. Bonds6

About 4-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]butanoic acid

4-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]butanoic acid (PubChem CID 119170863) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]butanoic acid
PubChem CID119170863
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name4-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)CC1CCCc2ccccc21
InChIInChI=1S/C16H21NO3/c18-15(17-10-4-9-16(19)20)11-13-7-3-6-12-5-1-2-8-14(12)13/h1-2,5,8,13H,3-4,6-7,9-11H2,(H,17,18)(H,19,20)
InChIKeyJSXHDPDEYNUAPE-UHFFFAOYSA-N
XLogP2.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.48
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-(2,3-dihydro-1H-inden-1-yl)-N-(3-phenoxypropyl)acetamide
CID 86955466
5-(1,2,3,4-tetrahydronaphthalen-1-yl)pentanoic acid
CID 71387603
2-(2,3-dihydro-1H-inden-1-yl)-N-[3-(N-methylanilino)propyl]acetamide
CID 86957177
7-(1,2,3,4-tetrahydronaphthalen-1-yl)heptanoic acid
CID 70165962
N-[2-(pyrimidin-2-ylamino)ethyl]-2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 95616906
N-(4-chlorophenyl)-4-[[2-(2,3-dihydro-1H-inden-1-yl)acetyl]amino]butanamide
CID 86957312
2-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-(3-sulfamoylpropyl)acetamide
CID 96551201
4-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoylamino]butanoic acid
CID 122002145
N-(2-piperidin-3-ylethyl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide;hydrochloride
CID 119557713
N-[2-[[2-[(1R)-2,3-dihydro-1H-inden-1-yl]acetyl]amino]ethyl]-2,2,2-trifluoroacetamide
CID 95227390
4-[[2-hydroxyethyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]amino]butanoic acid
CID 122022296
2-(2,3-dihydro-1H-inden-1-yl)-N-[3-(3-fluorophenyl)propyl]acetamide
CID 86955855

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]butanoic acid (CID 119170863) is 4-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]butanoic acid is O=C(O)CCCNC(=O)CC1CCCc2ccccc21.
What is the InChIKey of 4-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]butanoic acid?
The InChIKey is JSXHDPDEYNUAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c18-15(17-10-4-9-16(19)20)11-13-7-3-6-12-5-1-2-8-14(12)13/h1-2,5,8,13H,3-4,6-7,9-11H2,(H,17,18)(H,19,20).
What are the key properties of 4-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]butanoic acid?
4-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]butanoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 119170863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).