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

C11H14ClNO4 — CID 117403269

IUPAC2-amino-3-(4-chloro-2-hydroxy-3-methoxy-6-methylphenyl)propanoic acid
SMILESCOc1c(Cl)cc(C)c(CC(N)C(=O)O)c1O
InChIInChI=1S/C11H14ClNO4/c1-5-3-7(12)10(17-2)9(14)6(5)4-8(13)11(15)16/h3,8,14H,4,13H2,1-2H3,(H,15,16)
InChIKeyCVBJYRSHWXQJMD-UHFFFAOYSA-N
MW259.69 g/mol
LogP1.32
Rot. Bonds4

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

2-amino-3-(4-chloro-2-hydroxy-3-methoxy-6-methylphenyl)propanoic acid (PubChem CID 117403269) has the molecular formula C11H14ClNO4 and a molecular weight of 259.69 g/mol. Its IUPAC name is 2-amino-3-(4-chloro-2-hydroxy-3-methoxy-6-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(4-chloro-2-hydroxy-3-methoxy-6-methylphenyl)propanoic acid
PubChem CID117403269
Molecular FormulaC11H14ClNO4
Molecular Weight259.69 g/mol
Exact Mass259.06
IUPAC Name2-amino-3-(4-chloro-2-hydroxy-3-methoxy-6-methylphenyl)propanoic acid
SMILESCOc1c(Cl)cc(C)c(CC(N)C(=O)O)c1O
InChIInChI=1S/C11H14ClNO4/c1-5-3-7(12)10(17-2)9(14)6(5)4-8(13)11(15)16/h3,8,14H,4,13H2,1-2H3,(H,15,16)
InChIKeyCVBJYRSHWXQJMD-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

3-(4-chloro-2-hydroxy-3-methoxy-6-methylphenyl)-2-methylpropanoic acid
CID 117400516
2-amino-3-(5-chloro-2-hydroxy-4-methoxy-3-methylphenyl)propanoic acid
CID 117403271
2-amino-3-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)propanoic acid
CID 84701184
2-amino-3-(5-chloro-2,3-dimethoxy-4-methylphenyl)propanoic acid
CID 117437019
2-(2-aminooxyethyl)-5-chloro-6-methoxy-3-methylphenol
CID 117335463
1-(4-chloro-2,3-dimethoxy-6-methylphenyl)propan-2-amine
CID 117361507
5-chloro-2-[(1-hydroxycyclopropyl)methyl]-6-methoxy-3-methylphenol
CID 117358714
2-amino-3-(3,4-dimethoxy-2,5-dimethylphenyl)propanoic acid
CID 117385942
2-amino-3-(2-methoxy-3-methyl-6-propan-2-ylphenyl)propanoic acid
CID 117381633
2-amino-3-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]propanoic acid
CID 117479208
2-amino-3-(4-fluoro-2,6-dimethylphenyl)propanoic acid
CID 170879455
4-[(2S)-2-amino-2-carboxyethyl]-3,5-dimethylbenzoic acid;hydrochloride
CID 141482509

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-chloro-2-hydroxy-3-methoxy-6-methylphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(4-chloro-2-hydroxy-3-methoxy-6-methylphenyl)propanoic acid (CID 117403269) is 2-amino-3-(4-chloro-2-hydroxy-3-methoxy-6-methylphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(4-chloro-2-hydroxy-3-methoxy-6-methylphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(4-chloro-2-hydroxy-3-methoxy-6-methylphenyl)propanoic acid is COc1c(Cl)cc(C)c(CC(N)C(=O)O)c1O.
What is the InChIKey of 2-amino-3-(4-chloro-2-hydroxy-3-methoxy-6-methylphenyl)propanoic acid?
The InChIKey is CVBJYRSHWXQJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO4/c1-5-3-7(12)10(17-2)9(14)6(5)4-8(13)11(15)16/h3,8,14H,4,13H2,1-2H3,(H,15,16).
What are the key properties of 2-amino-3-(4-chloro-2-hydroxy-3-methoxy-6-methylphenyl)propanoic acid?
2-amino-3-(4-chloro-2-hydroxy-3-methoxy-6-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-(4-chloro-2-hydroxy-3-methoxy-6-methylphenyl)propanoic acid is sourced from PubChem (CID 117403269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).