3-amino-3-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid

C12H16ClNO4 — CID 117437002

IUPAC3-amino-3-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid
SMILESCOc1cc(C)c(C(N)CC(=O)O)c(Cl)c1OC
InChIInChI=1S/C12H16ClNO4/c1-6-4-8(17-2)12(18-3)11(13)10(6)7(14)5-9(15)16/h4,7H,5,14H2,1-3H3,(H,15,16)
InChIKeyMCUAOQROKDYPCS-UHFFFAOYSA-N
MW273.72 g/mol
LogP2.14
Rot. Bonds5

About 3-amino-3-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid

3-amino-3-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid (PubChem CID 117437002) has the molecular formula C12H16ClNO4 and a molecular weight of 273.72 g/mol. Its IUPAC name is 3-amino-3-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid
PubChem CID117437002
Molecular FormulaC12H16ClNO4
Molecular Weight273.72 g/mol
Exact Mass273.08
IUPAC Name3-amino-3-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid
SMILESCOc1cc(C)c(C(N)CC(=O)O)c(Cl)c1OC
InChIInChI=1S/C12H16ClNO4/c1-6-4-8(17-2)12(18-3)11(13)10(6)7(14)5-9(15)16/h4,7H,5,14H2,1-3H3,(H,15,16)
InChIKeyMCUAOQROKDYPCS-UHFFFAOYSA-N
XLogP2.14
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-amino-3-(2-chloro-3,4-dimethoxy-6-methylphenyl)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-(2-chloro-3,4,6-trimethoxyphenyl)propanoic acid
CID 117467974
3-amino-3-(2-chloro-3-hydroxy-4-methoxy-6-methylphenyl)propanoic acid
CID 117403338
3-amino-3-(5-chloro-2,3-dimethoxy-6-methylphenyl)propanoic acid
CID 117437001
(3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)propanoic acid
CID 63632709
3-amino-3-(3-chloro-4,5-dimethoxyphenyl)propanoic acid
CID 170872581
2-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid
CID 117400482
3-amino-3-(3-fluoro-2,5,6-trimethoxyphenyl)propanoic acid
CID 117435376
4-amino-4-(2-chloro-6-hydroxy-3,4-dimethoxyphenyl)butanoic acid
CID 117467969
3-amino-3-(4-chloro-5-methoxy-2-methylphenyl)propanoic acid
CID 84802119
3-amino-3-(4-bromo-2-hydroxy-3-methoxy-6-methylphenyl)propanoic acid
CID 117488985
3-amino-3-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid
CID 84691033
3-amino-3-(3-chloro-5-ethyl-2,4-dimethoxyphenyl)propanoic acid
CID 117464426

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid (CID 117437002) is 3-amino-3-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid is COc1cc(C)c(C(N)CC(=O)O)c(Cl)c1OC.
What is the InChIKey of 3-amino-3-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid?
The InChIKey is MCUAOQROKDYPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4/c1-6-4-8(17-2)12(18-3)11(13)10(6)7(14)5-9(15)16/h4,7H,5,14H2,1-3H3,(H,15,16).
What are the key properties of 3-amino-3-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid?
3-amino-3-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid has a molecular weight of 273.72 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid is sourced from PubChem (CID 117437002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).