3-amino-3-(2-chloro-3-hydroxy-4-methoxy-6-methylphenyl)propanoic acid

C11H14ClNO4 — CID 117403338

IUPAC3-amino-3-(2-chloro-3-hydroxy-4-methoxy-6-methylphenyl)propanoic acid
SMILESCOc1cc(C)c(C(N)CC(=O)O)c(Cl)c1O
InChIInChI=1S/C11H14ClNO4/c1-5-3-7(17-2)11(16)10(12)9(5)6(13)4-8(14)15/h3,6,16H,4,13H2,1-2H3,(H,14,15)
InChIKeyGWDSONBACUSCSJ-UHFFFAOYSA-N
MW259.69 g/mol
LogP1.84
Rot. Bonds4

About 3-amino-3-(2-chloro-3-hydroxy-4-methoxy-6-methylphenyl)propanoic acid

3-amino-3-(2-chloro-3-hydroxy-4-methoxy-6-methylphenyl)propanoic acid (PubChem CID 117403338) has the molecular formula C11H14ClNO4 and a molecular weight of 259.69 g/mol. Its IUPAC name is 3-amino-3-(2-chloro-3-hydroxy-4-methoxy-6-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(2-chloro-3-hydroxy-4-methoxy-6-methylphenyl)propanoic acid
PubChem CID117403338
Molecular FormulaC11H14ClNO4
Molecular Weight259.69 g/mol
Exact Mass259.06
IUPAC Name3-amino-3-(2-chloro-3-hydroxy-4-methoxy-6-methylphenyl)propanoic acid
SMILESCOc1cc(C)c(C(N)CC(=O)O)c(Cl)c1O
InChIInChI=1S/C11H14ClNO4/c1-5-3-7(17-2)11(16)10(12)9(5)6(13)4-8(14)15/h3,6,16H,4,13H2,1-2H3,(H,14,15)
InChIKeyGWDSONBACUSCSJ-UHFFFAOYSA-N
XLogP1.84
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 ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid
CID 117437002
3-amino-3-(5-chloro-2-hydroxy-3-methoxyphenyl)propanoic acid
CID 117366506
3-amino-3-(2-chloro-3,4,6-trimethoxyphenyl)propanoic acid
CID 117467974
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-chloro-2,3-dimethoxy-6-methylphenyl)propanoic acid
CID 117437001
2-chloro-3-(1-hydroxypropan-2-yl)-6-methoxy-4-methylphenol
CID 117333428
3-amino-3-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid
CID 84691033
3-amino-3-(3-hydroxy-2-methoxy-4,5-dimethylphenyl)propanoic acid
CID 117350564
(3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)propanoic acid
CID 63632709
3-amino-3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)propanoic acid
CID 117432171
3-amino-3-(4-bromo-3-methoxy-5-methylphenyl)propanoic acid
CID 84814222

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2-chloro-3-hydroxy-4-methoxy-6-methylphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(2-chloro-3-hydroxy-4-methoxy-6-methylphenyl)propanoic acid (CID 117403338) is 3-amino-3-(2-chloro-3-hydroxy-4-methoxy-6-methylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(2-chloro-3-hydroxy-4-methoxy-6-methylphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(2-chloro-3-hydroxy-4-methoxy-6-methylphenyl)propanoic acid is COc1cc(C)c(C(N)CC(=O)O)c(Cl)c1O.
What is the InChIKey of 3-amino-3-(2-chloro-3-hydroxy-4-methoxy-6-methylphenyl)propanoic acid?
The InChIKey is GWDSONBACUSCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO4/c1-5-3-7(17-2)11(16)10(12)9(5)6(13)4-8(14)15/h3,6,16H,4,13H2,1-2H3,(H,14,15).
What are the key properties of 3-amino-3-(2-chloro-3-hydroxy-4-methoxy-6-methylphenyl)propanoic acid?
3-amino-3-(2-chloro-3-hydroxy-4-methoxy-6-methylphenyl)propanoic acid has a molecular weight of 259.69 g/mol, XLogP of 1.84, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(2-chloro-3-hydroxy-4-methoxy-6-methylphenyl)propanoic acid is sourced from PubChem (CID 117403338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).