4-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanoic acid

C13H17NO2 — CID 104680979

IUPAC4-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanoic acid
SMILESNCCC(CC1Cc2ccccc21)C(=O)O
InChIInChI=1S/C13H17NO2/c14-6-5-10(13(15)16)8-11-7-9-3-1-2-4-12(9)11/h1-4,10-11H,5-8,14H2,(H,15,16)
InChIKeyNEYGUTXBLYAQPF-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.77
Rot. Bonds5

About 4-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanoic acid

4-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanoic acid (PubChem CID 104680979) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 4-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanoic acid.

Molecular Properties

Compound Name4-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanoic acid
PubChem CID104680979
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name4-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanoic acid
SMILESNCCC(CC1Cc2ccccc21)C(=O)O
InChIInChI=1S/C13H17NO2/c14-6-5-10(13(15)16)8-11-7-9-3-1-2-4-12(9)11/h1-4,10-11H,5-8,14H2,(H,15,16)
InChIKeyNEYGUTXBLYAQPF-UHFFFAOYSA-N
XLogP1.77
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanoic acid
CID 79425221
(2R)-2-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propanoic acid
CID 106702789
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(4-fluorophenyl)propanoic acid
CID 79424641
4-amino-2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)butanoic acid
CID 104680852
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(3-bromophenyl)propanoic acid
CID 79422062
(2R)-2-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)propanoic acid
CID 66419315
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)ethanamine
CID 81175878
(2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoic acid
CID 83194092
5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)pentane-1,4-diol
CID 106677838
2-(2-aminoethyl)-4-phenylsulfanylbutanoic acid
CID 104680987
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propan-2-ylhydrazine
CID 105201338
2-(aminomethyl)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-cyclopropylpropanoic acid
CID 106489750

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanoic acid?
The IUPAC name of 4-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanoic acid (CID 104680979) is 4-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanoic acid.
What is the SMILES notation for 4-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanoic acid?
The canonical SMILES for 4-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanoic acid is NCCC(CC1Cc2ccccc21)C(=O)O.
What is the InChIKey of 4-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanoic acid?
The InChIKey is NEYGUTXBLYAQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c14-6-5-10(13(15)16)8-11-7-9-3-1-2-4-12(9)11/h1-4,10-11H,5-8,14H2,(H,15,16).
What are the key properties of 4-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanoic acid?
4-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanoic acid has a molecular weight of 219.28 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanoic acid is sourced from PubChem (CID 104680979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).