2-amino-3-(5-chloro-2,3-dimethoxy-4-methylphenyl)propanoic acid

C12H16ClNO4 — CID 117437019

IUPAC2-amino-3-(5-chloro-2,3-dimethoxy-4-methylphenyl)propanoic acid
SMILESCOc1c(CC(N)C(=O)O)cc(Cl)c(C)c1OC
InChIInChI=1S/C12H16ClNO4/c1-6-8(13)4-7(5-9(14)12(15)16)11(18-3)10(6)17-2/h4,9H,5,14H2,1-3H3,(H,15,16)
InChIKeyWLXUTUNSNDOQFZ-UHFFFAOYSA-N
MW273.72 g/mol
LogP1.62
Rot. Bonds5

About 2-amino-3-(5-chloro-2,3-dimethoxy-4-methylphenyl)propanoic acid

2-amino-3-(5-chloro-2,3-dimethoxy-4-methylphenyl)propanoic acid (PubChem CID 117437019) has the molecular formula C12H16ClNO4 and a molecular weight of 273.72 g/mol. Its IUPAC name is 2-amino-3-(5-chloro-2,3-dimethoxy-4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(5-chloro-2,3-dimethoxy-4-methylphenyl)propanoic acid
PubChem CID117437019
Molecular FormulaC12H16ClNO4
Molecular Weight273.72 g/mol
Exact Mass273.08
IUPAC Name2-amino-3-(5-chloro-2,3-dimethoxy-4-methylphenyl)propanoic acid
SMILESCOc1c(CC(N)C(=O)O)cc(Cl)c(C)c1OC
InChIInChI=1S/C12H16ClNO4/c1-6-8(13)4-7(5-9(14)12(15)16)11(18-3)10(6)17-2/h4,9H,5,14H2,1-3H3,(H,15,16)
InChIKeyWLXUTUNSNDOQFZ-UHFFFAOYSA-N
XLogP1.62
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 ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(5-chloro-2-hydroxy-4-methoxy-3-methylphenyl)propanoic acid
CID 117403271
2-amino-3-(3,4-dimethoxy-2,5-dimethylphenyl)propanoic acid
CID 117385942
2-amino-3-(4,5-dimethoxy-2,3-dimethylphenyl)propanoic acid
CID 117385929
2-amino-3-(4-chloro-3,5-difluoro-2-methoxyphenyl)propanoic acid
CID 117418267
2-amino-3-(3-bromo-2-methoxy-5-methylphenyl)propanoic acid
CID 115004637
2-amino-3-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)propanoic acid
CID 84701184
2-amino-3-(4-chloro-2-hydroxy-3-methoxy-6-methylphenyl)propanoic acid
CID 117403269
2-amino-3-(3-fluoro-2,4,5-trimethoxyphenyl)propanoic acid
CID 117435384
2-amino-3-(4-chloro-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
CID 117456121
3-[2-(2-amino-2-carboxyethyl)-4,5-dichlorophenyl]-2-methylpropanoic acid
CID 18956366
2-amino-3-(5-fluoro-2-methoxy-3-methylsulfonylphenyl)propanoic acid
CID 117470379
2-amino-3-(2,3,4,5-tetrachlorophenyl)propanoic acid
CID 86089013

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5-chloro-2,3-dimethoxy-4-methylphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(5-chloro-2,3-dimethoxy-4-methylphenyl)propanoic acid (CID 117437019) is 2-amino-3-(5-chloro-2,3-dimethoxy-4-methylphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(5-chloro-2,3-dimethoxy-4-methylphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(5-chloro-2,3-dimethoxy-4-methylphenyl)propanoic acid is COc1c(CC(N)C(=O)O)cc(Cl)c(C)c1OC.
What is the InChIKey of 2-amino-3-(5-chloro-2,3-dimethoxy-4-methylphenyl)propanoic acid?
The InChIKey is WLXUTUNSNDOQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4/c1-6-8(13)4-7(5-9(14)12(15)16)11(18-3)10(6)17-2/h4,9H,5,14H2,1-3H3,(H,15,16).
What are the key properties of 2-amino-3-(5-chloro-2,3-dimethoxy-4-methylphenyl)propanoic acid?
2-amino-3-(5-chloro-2,3-dimethoxy-4-methylphenyl)propanoic acid has a molecular weight of 273.72 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(5-chloro-2,3-dimethoxy-4-methylphenyl)propanoic acid is sourced from PubChem (CID 117437019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).