2-(4-aminophenyl)-3-(3,4,5-trimethoxyphenyl)propanoic acid

C18H21NO5 — CID 83955719

IUPAC2-(4-aminophenyl)-3-(3,4,5-trimethoxyphenyl)propanoic acid
SMILESCOc1cc(CC(C(=O)O)c2ccc(N)cc2)cc(OC)c1OC
InChIInChI=1S/C18H21NO5/c1-22-15-9-11(10-16(23-2)17(15)24-3)8-14(18(20)21)12-4-6-13(19)7-5-12/h4-7,9-10,14H,8,19H2,1-3H3,(H,20,21)
InChIKeyVRBWRVCOAOUEPN-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.71
Rot. Bonds7

About 2-(4-aminophenyl)-3-(3,4,5-trimethoxyphenyl)propanoic acid

2-(4-aminophenyl)-3-(3,4,5-trimethoxyphenyl)propanoic acid (PubChem CID 83955719) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-(4-aminophenyl)-3-(3,4,5-trimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(4-aminophenyl)-3-(3,4,5-trimethoxyphenyl)propanoic acid
PubChem CID83955719
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name2-(4-aminophenyl)-3-(3,4,5-trimethoxyphenyl)propanoic acid
SMILESCOc1cc(CC(C(=O)O)c2ccc(N)cc2)cc(OC)c1OC
InChIInChI=1S/C18H21NO5/c1-22-15-9-11(10-16(23-2)17(15)24-3)8-14(18(20)21)12-4-6-13(19)7-5-12/h4-7,9-10,14H,8,19H2,1-3H3,(H,20,21)
InChIKeyVRBWRVCOAOUEPN-UHFFFAOYSA-N
XLogP2.71
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-aminophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)propanoic acid
CID 83952018
2-(4-aminophenyl)-3-(4-methoxy-3-propoxyphenyl)propanoic acid
CID 83953929
3-(3-bromo-4,5-dimethoxyphenyl)-2-phenylpropanoic acid
CID 20989563
2-(4-aminophenyl)-3-(2-methoxyphenyl)propanoic acid
CID 82026703
2-(4-ethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
CID 83955211
2-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 131887523
(2R)-2-(3,4,5-trimethoxyphenyl)butanoic acid
CID 40634420
(2S)-2-(4-aminophenyl)-3-pyridin-4-ylpropanoic acid
CID 39346452
(2R)-2-(4-aminophenyl)-3-(3-hydroxyphenyl)propanoic acid
CID 124549291
3-(3-ethoxy-4-methoxyphenyl)-2-(4-ethylphenyl)propanoic acid
CID 83951268
3-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)propanoic acid
CID 82140602
(2R,4S)-2-amino-4-[(3,4,5-trimethoxyphenyl)methyl]pentanedioic acid
CID 11099473

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-3-(3,4,5-trimethoxyphenyl)propanoic acid?
The IUPAC name of 2-(4-aminophenyl)-3-(3,4,5-trimethoxyphenyl)propanoic acid (CID 83955719) is 2-(4-aminophenyl)-3-(3,4,5-trimethoxyphenyl)propanoic acid.
What is the SMILES notation for 2-(4-aminophenyl)-3-(3,4,5-trimethoxyphenyl)propanoic acid?
The canonical SMILES for 2-(4-aminophenyl)-3-(3,4,5-trimethoxyphenyl)propanoic acid is COc1cc(CC(C(=O)O)c2ccc(N)cc2)cc(OC)c1OC.
What is the InChIKey of 2-(4-aminophenyl)-3-(3,4,5-trimethoxyphenyl)propanoic acid?
The InChIKey is VRBWRVCOAOUEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-22-15-9-11(10-16(23-2)17(15)24-3)8-14(18(20)21)12-4-6-13(19)7-5-12/h4-7,9-10,14H,8,19H2,1-3H3,(H,20,21).
What are the key properties of 2-(4-aminophenyl)-3-(3,4,5-trimethoxyphenyl)propanoic acid?
2-(4-aminophenyl)-3-(3,4,5-trimethoxyphenyl)propanoic acid has a molecular weight of 331.37 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-3-(3,4,5-trimethoxyphenyl)propanoic acid is sourced from PubChem (CID 83955719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).