3-amino-3-(3-chloro-4,5-dimethoxyphenyl)propanoic acid

C11H14ClNO4 — CID 170872581

IUPAC3-amino-3-(3-chloro-4,5-dimethoxyphenyl)propanoic acid
SMILESCOc1cc(C(N)CC(=O)O)cc(Cl)c1OC
InChIInChI=1S/C11H14ClNO4/c1-16-9-4-6(8(13)5-10(14)15)3-7(12)11(9)17-2/h3-4,8H,5,13H2,1-2H3,(H,14,15)
InChIKeyZWNJGAMKSLGEIL-UHFFFAOYSA-N
MW259.69 g/mol
LogP1.83
Rot. Bonds5

About 3-amino-3-(3-chloro-4,5-dimethoxyphenyl)propanoic acid

3-amino-3-(3-chloro-4,5-dimethoxyphenyl)propanoic acid (PubChem CID 170872581) has the molecular formula C11H14ClNO4 and a molecular weight of 259.69 g/mol. Its IUPAC name is 3-amino-3-(3-chloro-4,5-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(3-chloro-4,5-dimethoxyphenyl)propanoic acid
PubChem CID170872581
Molecular FormulaC11H14ClNO4
Molecular Weight259.69 g/mol
Exact Mass259.06
IUPAC Name3-amino-3-(3-chloro-4,5-dimethoxyphenyl)propanoic acid
SMILESCOc1cc(C(N)CC(=O)O)cc(Cl)c1OC
InChIInChI=1S/C11H14ClNO4/c1-16-9-4-6(8(13)5-10(14)15)3-7(12)11(9)17-2/h3-4,8H,5,13H2,1-2H3,(H,14,15)
InChIKeyZWNJGAMKSLGEIL-UHFFFAOYSA-N
XLogP1.83
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.69
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-amino-3-(3-chloro-4,5-dimethoxyphenyl)propanoic 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

3-amino-3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)propanoic acid
CID 117432170
3-amino-3-(3-chloro-4-methoxyphenyl)propanoic acid
CID 6484258
4-amino-4-(3,4,5-trimethoxyphenyl)butan-2-one
CID 116940614
3-amino-3-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid
CID 117437002
3-amino-3-(5-chloro-2,3-dimethoxy-6-methylphenyl)propanoic acid
CID 117437001
3-amino-3-(2-chloro-3,4,6-trimethoxyphenyl)propanoic acid
CID 117467974
1-(3-chloro-4,5-dimethoxyphenyl)-4-methylpentan-1-amine
CID 62601776
1-(3-chloro-4,5-dimethoxyphenyl)-2-phenylethanamine
CID 60955928
(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
CID 670404
3-amino-3-(3-fluoro-2,5,6-trimethoxyphenyl)propanoic acid
CID 117435376
3-amino-3-(4-bromo-3-methoxy-5-methylphenyl)propanoic acid
CID 84814222
4-amino-4-(3-chloro-4-cyclopropyloxy-5-methoxyphenyl)butanoic acid
CID 117482648

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(3-chloro-4,5-dimethoxyphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(3-chloro-4,5-dimethoxyphenyl)propanoic acid (CID 170872581) is 3-amino-3-(3-chloro-4,5-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(3-chloro-4,5-dimethoxyphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(3-chloro-4,5-dimethoxyphenyl)propanoic acid is COc1cc(C(N)CC(=O)O)cc(Cl)c1OC.
What is the InChIKey of 3-amino-3-(3-chloro-4,5-dimethoxyphenyl)propanoic acid?
The InChIKey is ZWNJGAMKSLGEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO4/c1-16-9-4-6(8(13)5-10(14)15)3-7(12)11(9)17-2/h3-4,8H,5,13H2,1-2H3,(H,14,15).
What are the key properties of 3-amino-3-(3-chloro-4,5-dimethoxyphenyl)propanoic acid?
3-amino-3-(3-chloro-4,5-dimethoxyphenyl)propanoic acid has a molecular weight of 259.69 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(3-chloro-4,5-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 170872581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).