3-[[6-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]propanoic acid

C21H23NO2 — CID 129243847

IUPAC3-[[6-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]propanoic acid
SMILESO=C(O)CCNC1CCc2cc(/C=C/c3ccccc3)ccc2C1
InChIInChI=1S/C21H23NO2/c23-21(24)12-13-22-20-11-10-18-14-17(8-9-19(18)15-20)7-6-16-4-2-1-3-5-16/h1-9,14,20,22H,10-13,15H2,(H,23,24)/b7-6+
InChIKeyBVRSJSWLKKUHBH-VOTSOKGWSA-N
MW321.42 g/mol
LogP3.78
Rot. Bonds6

About 3-[[6-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]propanoic acid

3-[[6-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]propanoic acid (PubChem CID 129243847) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 3-[[6-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[6-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]propanoic acid
PubChem CID129243847
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name3-[[6-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]propanoic acid
SMILESO=C(O)CCNC1CCc2cc(/C=C/c3ccccc3)ccc2C1
InChIInChI=1S/C21H23NO2/c23-21(24)12-13-22-20-11-10-18-14-17(8-9-19(18)15-20)7-6-16-4-2-1-3-5-16/h1-9,14,20,22H,10-13,15H2,(H,23,24)/b7-6+
InChIKeyBVRSJSWLKKUHBH-VOTSOKGWSA-N
XLogP3.78
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[6-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]propanoic acid (CID 129243847) is 3-[[6-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[6-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[6-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]propanoic acid is O=C(O)CCNC1CCc2cc(/C=C/c3ccccc3)ccc2C1.
What is the InChIKey of 3-[[6-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]propanoic acid?
The InChIKey is BVRSJSWLKKUHBH-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H23NO2/c23-21(24)12-13-22-20-11-10-18-14-17(8-9-19(18)15-20)7-6-16-4-2-1-3-5-16/h1-9,14,20,22H,10-13,15H2,(H,23,24)/b7-6+.
What are the key properties of 3-[[6-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]propanoic acid?
3-[[6-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]propanoic acid has a molecular weight of 321.42 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]propanoic acid is sourced from PubChem (CID 129243847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).