3-amino-3-(3,4-dimethoxyphenyl)prop-2-enoic acid

C11H13NO4 — CID 70025208

IUPAC3-amino-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(C(N)=CC(=O)O)cc1OC
InChIInChI=1S/C11H13NO4/c1-15-9-4-3-7(5-10(9)16-2)8(12)6-11(13)14/h3-6H,12H2,1-2H3,(H,13,14)
InChIKeyHFEHPDPRYBGLRK-UHFFFAOYSA-N
MW223.23 g/mol
LogP1.09
Rot. Bonds4

About 3-amino-3-(3,4-dimethoxyphenyl)prop-2-enoic acid

3-amino-3-(3,4-dimethoxyphenyl)prop-2-enoic acid (PubChem CID 70025208) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 3-amino-3-(3,4-dimethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-amino-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
PubChem CID70025208
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name3-amino-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(C(N)=CC(=O)O)cc1OC
InChIInChI=1S/C11H13NO4/c1-15-9-4-3-7(5-10(9)16-2)8(12)6-11(13)14/h3-6H,12H2,1-2H3,(H,13,14)
InChIKeyHFEHPDPRYBGLRK-UHFFFAOYSA-N
XLogP1.09
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-amino-3-(3,4-dimethoxyphenyl)prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enoic acid
CID 19421512
(E)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enoic acid
CID 67731475
3,4-dimethoxybenzoic acid;methanol
CID 144580050
(Z)-3-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)prop-2-enoic acid
CID 19421560
4,4-bis(3,4-dimethoxyphenyl)but-3-en-2-one
CID 10154443
(Z)-3-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 19421636
methyl (Z)-4-(3,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 7061616
4-(3,4-dimethoxyphenyl)benzamide
CID 152593806
(E)-3-[4-(cyanomethyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 19861775
(E)-3-(4-ethoxy-3-methoxyphenyl)hex-2-enoic acid
CID 83958708
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338
3-[(5-bromopyrimidin-2-yl)amino]-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 141381196

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(3,4-dimethoxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-amino-3-(3,4-dimethoxyphenyl)prop-2-enoic acid (CID 70025208) is 3-amino-3-(3,4-dimethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-amino-3-(3,4-dimethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-amino-3-(3,4-dimethoxyphenyl)prop-2-enoic acid is COc1ccc(C(N)=CC(=O)O)cc1OC.
What is the InChIKey of 3-amino-3-(3,4-dimethoxyphenyl)prop-2-enoic acid?
The InChIKey is HFEHPDPRYBGLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-15-9-4-3-7(5-10(9)16-2)8(12)6-11(13)14/h3-6H,12H2,1-2H3,(H,13,14).
What are the key properties of 3-amino-3-(3,4-dimethoxyphenyl)prop-2-enoic acid?
3-amino-3-(3,4-dimethoxyphenyl)prop-2-enoic acid has a molecular weight of 223.23 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(3,4-dimethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 70025208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).