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

C11H15NO4 — CID 117323026

IUPAC3-amino-2-(3-hydroxy-4-methoxy-5-methylphenyl)propanoic acid
SMILESCOc1c(C)cc(C(CN)C(=O)O)cc1O
InChIInChI=1S/C11H15NO4/c1-6-3-7(8(5-12)11(14)15)4-9(13)10(6)16-2/h3-4,8,13H,5,12H2,1-2H3,(H,14,15)
InChIKeyZRPFHJANPCSZCF-UHFFFAOYSA-N
MW225.24 g/mol
LogP0.84
Rot. Bonds4

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

3-amino-2-(3-hydroxy-4-methoxy-5-methylphenyl)propanoic acid (PubChem CID 117323026) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 3-amino-2-(3-hydroxy-4-methoxy-5-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(3-hydroxy-4-methoxy-5-methylphenyl)propanoic acid
PubChem CID117323026
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name3-amino-2-(3-hydroxy-4-methoxy-5-methylphenyl)propanoic acid
SMILESCOc1c(C)cc(C(CN)C(=O)O)cc1O
InChIInChI=1S/C11H15NO4/c1-6-3-7(8(5-12)11(14)15)4-9(13)10(6)16-2/h3-4,8,13H,5,12H2,1-2H3,(H,14,15)
InChIKeyZRPFHJANPCSZCF-UHFFFAOYSA-N
XLogP0.84
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-2-(3-hydroxy-4,5-dimethylphenyl)propanoic acid
CID 117298581
3-amino-2-(3-ethoxy-5-hydroxy-4-methoxyphenyl)propanoic acid
CID 117390839
3-amino-2-(3-methoxy-4,5-dimethylphenyl)propanoic acid
CID 117319642
3-amino-2-(4-methoxy-3-methylphenyl)propanoic acid
CID 22339839
3-amino-2-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)propanoic acid
CID 84701186
5-(1-amino-2-hydroxyethyl)-2-methoxy-3-methylphenol
CID 117287047
3-amino-2-(3-fluoro-5-methoxy-4-methylphenyl)propanoic acid
CID 115005903
3-(3-hydroxy-4-methoxy-5-methylphenyl)butanal
CID 117297473
3-amino-2-(3-chloro-4-fluoro-5-methylphenyl)propanoic acid
CID 84695104
3-amino-2-(4-chloro-3-methylphenyl)propanoic acid
CID 83835403
3-amino-2-(3-fluoro-2-methoxy-6-methylphenyl)propanoic acid
CID 84691052
3-amino-2-(2-hydroxy-5-methoxy-3-methylphenyl)propanoic acid
CID 84689657

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-hydroxy-4-methoxy-5-methylphenyl)propanoic acid?
The IUPAC name of 3-amino-2-(3-hydroxy-4-methoxy-5-methylphenyl)propanoic acid (CID 117323026) is 3-amino-2-(3-hydroxy-4-methoxy-5-methylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-2-(3-hydroxy-4-methoxy-5-methylphenyl)propanoic acid?
The canonical SMILES for 3-amino-2-(3-hydroxy-4-methoxy-5-methylphenyl)propanoic acid is COc1c(C)cc(C(CN)C(=O)O)cc1O.
What is the InChIKey of 3-amino-2-(3-hydroxy-4-methoxy-5-methylphenyl)propanoic acid?
The InChIKey is ZRPFHJANPCSZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-6-3-7(8(5-12)11(14)15)4-9(13)10(6)16-2/h3-4,8,13H,5,12H2,1-2H3,(H,14,15).
What are the key properties of 3-amino-2-(3-hydroxy-4-methoxy-5-methylphenyl)propanoic acid?
3-amino-2-(3-hydroxy-4-methoxy-5-methylphenyl)propanoic acid has a molecular weight of 225.24 g/mol, XLogP of 0.84, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3-hydroxy-4-methoxy-5-methylphenyl)propanoic acid is sourced from PubChem (CID 117323026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).