3-(4-amino-2,3-dibenzylphenyl)-2-ethoxypropanoic acid

C25H27NO3 — CID 174490726

IUPAC3-(4-amino-2,3-dibenzylphenyl)-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(N)c(Cc2ccccc2)c1Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H27NO3/c1-2-29-24(25(27)28)17-20-13-14-23(26)22(16-19-11-7-4-8-12-19)21(20)15-18-9-5-3-6-10-18/h3-14,24H,2,15-17,26H2,1H3,(H,27,28)
InChIKeyIGKHJJURBFCFRO-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.48
Rot. Bonds9

About 3-(4-amino-2,3-dibenzylphenyl)-2-ethoxypropanoic acid

3-(4-amino-2,3-dibenzylphenyl)-2-ethoxypropanoic acid (PubChem CID 174490726) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is 3-(4-amino-2,3-dibenzylphenyl)-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-(4-amino-2,3-dibenzylphenyl)-2-ethoxypropanoic acid
PubChem CID174490726
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Name3-(4-amino-2,3-dibenzylphenyl)-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(N)c(Cc2ccccc2)c1Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H27NO3/c1-2-29-24(25(27)28)17-20-13-14-23(26)22(16-19-11-7-4-8-12-19)21(20)15-18-9-5-3-6-10-18/h3-14,24H,2,15-17,26H2,1H3,(H,27,28)
InChIKeyIGKHJJURBFCFRO-UHFFFAOYSA-N
XLogP4.48
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-3-phenylpropanoic acid
CID 54403311
3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 141125255
2-ethoxy-3-(3-methylphenyl)propanoic acid
CID 84722685
(2S)-2-ethoxy-3-(2-ethoxyphenyl)propanoic acid
CID 100543964
3-(3-chlorophenyl)-2-ethoxypropanoic acid
CID 84726077
3-(2-benzyl-1H-indol-5-yl)-2-ethoxypropanoic acid
CID 44625054
(2R)-2-ethoxy-3-(3-nitrophenyl)propanoic acid
CID 99870177
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
3-(4-chlorophenyl)-2-ethoxypropanoic acid
CID 84726078
(2R)-3-(2,6-dimethylphenyl)-2-ethoxypropanoic acid
CID 100528176
2-ethoxy-3-(4-iodophenyl)propanoic acid
CID 133245448
2-ethoxy-3-(4-methoxyphenyl)propanoic acid
CID 11183680

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2,3-dibenzylphenyl)-2-ethoxypropanoic acid?
The IUPAC name of 3-(4-amino-2,3-dibenzylphenyl)-2-ethoxypropanoic acid (CID 174490726) is 3-(4-amino-2,3-dibenzylphenyl)-2-ethoxypropanoic acid.
What is the SMILES notation for 3-(4-amino-2,3-dibenzylphenyl)-2-ethoxypropanoic acid?
The canonical SMILES for 3-(4-amino-2,3-dibenzylphenyl)-2-ethoxypropanoic acid is CCOC(Cc1ccc(N)c(Cc2ccccc2)c1Cc1ccccc1)C(=O)O.
What is the InChIKey of 3-(4-amino-2,3-dibenzylphenyl)-2-ethoxypropanoic acid?
The InChIKey is IGKHJJURBFCFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3/c1-2-29-24(25(27)28)17-20-13-14-23(26)22(16-19-11-7-4-8-12-19)21(20)15-18-9-5-3-6-10-18/h3-14,24H,2,15-17,26H2,1H3,(H,27,28).
What are the key properties of 3-(4-amino-2,3-dibenzylphenyl)-2-ethoxypropanoic acid?
3-(4-amino-2,3-dibenzylphenyl)-2-ethoxypropanoic acid has a molecular weight of 389.50 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2,3-dibenzylphenyl)-2-ethoxypropanoic acid is sourced from PubChem (CID 174490726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).