2-amino-3-(5-chloro-2-hydroxy-4-methoxy-3-methylphenyl)propanoic acid

C11H14ClNO4 — CID 117403271

IUPAC2-amino-3-(5-chloro-2-hydroxy-4-methoxy-3-methylphenyl)propanoic acid
SMILESCOc1c(Cl)cc(CC(N)C(=O)O)c(O)c1C
InChIInChI=1S/C11H14ClNO4/c1-5-9(14)6(4-8(13)11(15)16)3-7(12)10(5)17-2/h3,8,14H,4,13H2,1-2H3,(H,15,16)
InChIKeyNGLSVKGERGFYDG-UHFFFAOYSA-N
MW259.69 g/mol
LogP1.32
Rot. Bonds4

About 2-amino-3-(5-chloro-2-hydroxy-4-methoxy-3-methylphenyl)propanoic acid

2-amino-3-(5-chloro-2-hydroxy-4-methoxy-3-methylphenyl)propanoic acid (PubChem CID 117403271) has the molecular formula C11H14ClNO4 and a molecular weight of 259.69 g/mol. Its IUPAC name is 2-amino-3-(5-chloro-2-hydroxy-4-methoxy-3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(5-chloro-2-hydroxy-4-methoxy-3-methylphenyl)propanoic acid
PubChem CID117403271
Molecular FormulaC11H14ClNO4
Molecular Weight259.69 g/mol
Exact Mass259.06
IUPAC Name2-amino-3-(5-chloro-2-hydroxy-4-methoxy-3-methylphenyl)propanoic acid
SMILESCOc1c(Cl)cc(CC(N)C(=O)O)c(O)c1C
InChIInChI=1S/C11H14ClNO4/c1-5-9(14)6(4-8(13)11(15)16)3-7(12)10(5)17-2/h3,8,14H,4,13H2,1-2H3,(H,15,16)
InChIKeyNGLSVKGERGFYDG-UHFFFAOYSA-N
XLogP1.32
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.69
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(5-chloro-2,3-dimethoxy-4-methylphenyl)propanoic acid
CID 117437019
2-amino-3-(4-chloro-2-hydroxy-3-methoxy-6-methylphenyl)propanoic acid
CID 117403269
2-amino-3-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)propanoic acid
CID 84701184
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-(3-bromo-2-methoxy-5-methylphenyl)propanoic acid
CID 115004637
2-amino-3-(4-chloro-3,5-difluoro-2-methoxyphenyl)propanoic acid
CID 117418267
2-amino-3-(3-hydroxy-2-methoxyphenyl)propanoic acid
CID 117301143
2-amino-2-(5-chloro-2,4-dimethoxy-3-methylphenyl)acetic acid
CID 117403289
3-[2-(2-amino-2-carboxyethyl)-4,5-dichlorophenyl]-2-methylpropanoic acid
CID 18956366
2-amino-3-(5-bromo-2,3-difluoro-4-methoxyphenyl)propanoic acid
CID 117494624
2-amino-3-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]propanoic acid
CID 117479208

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5-chloro-2-hydroxy-4-methoxy-3-methylphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(5-chloro-2-hydroxy-4-methoxy-3-methylphenyl)propanoic acid (CID 117403271) is 2-amino-3-(5-chloro-2-hydroxy-4-methoxy-3-methylphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(5-chloro-2-hydroxy-4-methoxy-3-methylphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(5-chloro-2-hydroxy-4-methoxy-3-methylphenyl)propanoic acid is COc1c(Cl)cc(CC(N)C(=O)O)c(O)c1C.
What is the InChIKey of 2-amino-3-(5-chloro-2-hydroxy-4-methoxy-3-methylphenyl)propanoic acid?
The InChIKey is NGLSVKGERGFYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO4/c1-5-9(14)6(4-8(13)11(15)16)3-7(12)10(5)17-2/h3,8,14H,4,13H2,1-2H3,(H,15,16).
What are the key properties of 2-amino-3-(5-chloro-2-hydroxy-4-methoxy-3-methylphenyl)propanoic acid?
2-amino-3-(5-chloro-2-hydroxy-4-methoxy-3-methylphenyl)propanoic acid has a molecular weight of 259.69 g/mol, XLogP of 1.32, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(5-chloro-2-hydroxy-4-methoxy-3-methylphenyl)propanoic acid is sourced from PubChem (CID 117403271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).