2-amino-3-[2-[2-(2-carboxyethenyl)-3-(2-ethenylphenyl)phenyl]phenyl]propanoic acid

C26H23NO4 — CID 123250295

IUPAC2-amino-3-[2-[2-(2-carboxyethenyl)-3-(2-ethenylphenyl)phenyl]phenyl]propanoic acid
SMILESC=Cc1ccccc1-c1cccc(-c2ccccc2CC(N)C(=O)O)c1C=CC(=O)O
InChIInChI=1S/C26H23NO4/c1-2-17-8-3-5-10-19(17)21-12-7-13-22(23(21)14-15-25(28)29)20-11-6-4-9-18(20)16-24(27)26(30)31/h2-15,24H,1,16,27H2,(H,28,29)(H,30,31)
InChIKeyXBYLMJJQBHMUBO-UHFFFAOYSA-N
MW413.47 g/mol
LogP4.72
Rot. Bonds8

About 2-amino-3-[2-[2-(2-carboxyethenyl)-3-(2-ethenylphenyl)phenyl]phenyl]propanoic acid

2-amino-3-[2-[2-(2-carboxyethenyl)-3-(2-ethenylphenyl)phenyl]phenyl]propanoic acid (PubChem CID 123250295) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is 2-amino-3-[2-[2-(2-carboxyethenyl)-3-(2-ethenylphenyl)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[2-[2-(2-carboxyethenyl)-3-(2-ethenylphenyl)phenyl]phenyl]propanoic acid
PubChem CID123250295
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC Name2-amino-3-[2-[2-(2-carboxyethenyl)-3-(2-ethenylphenyl)phenyl]phenyl]propanoic acid
SMILESC=Cc1ccccc1-c1cccc(-c2ccccc2CC(N)C(=O)O)c1C=CC(=O)O
InChIInChI=1S/C26H23NO4/c1-2-17-8-3-5-10-19(17)21-12-7-13-22(23(21)14-15-25(28)29)20-11-6-4-9-18(20)16-24(27)26(30)31/h2-15,24H,1,16,27H2,(H,28,29)(H,30,31)
InChIKeyXBYLMJJQBHMUBO-UHFFFAOYSA-N
XLogP4.72
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-(2-ethenylphenyl)phenyl]prop-2-enoic acid
CID 68869387
2-amino-3-(7-ethenyl-1-methylindol-3-yl)propanoic acid;ethane
CID 145142529
(2R)-2-amino-3-(2-bromophenyl)propanoic acid
CID 7023575
[2-(2-ethenylphenyl)phenyl]methanol
CID 11600931
3-(2-ethenyl-6-methylphenyl)prop-2-enoic acid
CID 67304949
2-amino-3-(2-quinolin-5-ylphenyl)propanoic acid
CID 154976329
(2S)-2-amino-3-(2-bromophenyl)propanoic acid;hydrochloride
CID 51358157
2-amino-3-(3-hydroxy-2-methylphenyl)propanoic acid
CID 55269104
(2S)-2-amino-3-(2-fluorophenyl)propanoic acid
CID 716319
2-amino-3-[2-(fluoromethyl)phenyl]propanoic acid
CID 18439515
(2R)-2-amino-3-(2-(131I)iodophenyl)propanoic acid
CID 10447189
2-amino-3-phenylpropanoic acid;3-prop-2-enylsulfonylprop-1-ene
CID 69031048

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-[2-(2-carboxyethenyl)-3-(2-ethenylphenyl)phenyl]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[2-[2-(2-carboxyethenyl)-3-(2-ethenylphenyl)phenyl]phenyl]propanoic acid (CID 123250295) is 2-amino-3-[2-[2-(2-carboxyethenyl)-3-(2-ethenylphenyl)phenyl]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[2-[2-(2-carboxyethenyl)-3-(2-ethenylphenyl)phenyl]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[2-[2-(2-carboxyethenyl)-3-(2-ethenylphenyl)phenyl]phenyl]propanoic acid is C=Cc1ccccc1-c1cccc(-c2ccccc2CC(N)C(=O)O)c1C=CC(=O)O.
What is the InChIKey of 2-amino-3-[2-[2-(2-carboxyethenyl)-3-(2-ethenylphenyl)phenyl]phenyl]propanoic acid?
The InChIKey is XBYLMJJQBHMUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO4/c1-2-17-8-3-5-10-19(17)21-12-7-13-22(23(21)14-15-25(28)29)20-11-6-4-9-18(20)16-24(27)26(30)31/h2-15,24H,1,16,27H2,(H,28,29)(H,30,31).
What are the key properties of 2-amino-3-[2-[2-(2-carboxyethenyl)-3-(2-ethenylphenyl)phenyl]phenyl]propanoic acid?
2-amino-3-[2-[2-(2-carboxyethenyl)-3-(2-ethenylphenyl)phenyl]phenyl]propanoic acid has a molecular weight of 413.47 g/mol, XLogP of 4.72, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-[2-(2-carboxyethenyl)-3-(2-ethenylphenyl)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 123250295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).