3-amino-2-(3-methoxy-4,5-dimethylphenyl)propanoic acid

C12H17NO3 — CID 117319642

IUPAC3-amino-2-(3-methoxy-4,5-dimethylphenyl)propanoic acid
SMILESCOc1cc(C(CN)C(=O)O)cc(C)c1C
InChIInChI=1S/C12H17NO3/c1-7-4-9(10(6-13)12(14)15)5-11(16-3)8(7)2/h4-5,10H,6,13H2,1-3H3,(H,14,15)
InChIKeyHZGBCXCOFRBULD-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.44
Rot. Bonds4

About 3-amino-2-(3-methoxy-4,5-dimethylphenyl)propanoic acid

3-amino-2-(3-methoxy-4,5-dimethylphenyl)propanoic acid (PubChem CID 117319642) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-amino-2-(3-methoxy-4,5-dimethylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(3-methoxy-4,5-dimethylphenyl)propanoic acid
PubChem CID117319642
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name3-amino-2-(3-methoxy-4,5-dimethylphenyl)propanoic acid
SMILESCOc1cc(C(CN)C(=O)O)cc(C)c1C
InChIInChI=1S/C12H17NO3/c1-7-4-9(10(6-13)12(14)15)5-11(16-3)8(7)2/h4-5,10H,6,13H2,1-3H3,(H,14,15)
InChIKeyHZGBCXCOFRBULD-UHFFFAOYSA-N
XLogP1.44
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-2-(3-fluoro-5-methoxy-4-methylphenyl)propanoic acid
CID 115005903
3-amino-2-(4-methoxy-3-methylphenyl)propanoic acid
CID 22339839
3-amino-2-(3-hydroxy-4,5-dimethylphenyl)propanoic acid
CID 117298581
3-amino-2-(3-hydroxy-4-methoxy-5-methylphenyl)propanoic acid
CID 117323026
3-amino-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 82394258
3-amino-2-(3-bromo-4-ethyl-5-methoxyphenyl)propanoic acid
CID 117486261
3-amino-2-(3-cyano-4-hydroxy-5-methoxyphenyl)propanoic acid
CID 117344384
3-amino-2-(4-cyclopropyloxy-3-methoxyphenyl)propanoic acid
CID 117381015
3-amino-2-(4-chloro-3-methylphenyl)propanoic acid
CID 83835403
3-amino-2-(3-cyclopentyl-4-methoxyphenyl)propanoic acid
CID 117412953
3-amino-2-(3-ethoxy-5-hydroxy-4-methoxyphenyl)propanoic acid
CID 117390839
3-amino-2-(3-methoxy-2-methylphenyl)propanoic acid
CID 115005834

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-methoxy-4,5-dimethylphenyl)propanoic acid?
The IUPAC name of 3-amino-2-(3-methoxy-4,5-dimethylphenyl)propanoic acid (CID 117319642) is 3-amino-2-(3-methoxy-4,5-dimethylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-2-(3-methoxy-4,5-dimethylphenyl)propanoic acid?
The canonical SMILES for 3-amino-2-(3-methoxy-4,5-dimethylphenyl)propanoic acid is COc1cc(C(CN)C(=O)O)cc(C)c1C.
What is the InChIKey of 3-amino-2-(3-methoxy-4,5-dimethylphenyl)propanoic acid?
The InChIKey is HZGBCXCOFRBULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-7-4-9(10(6-13)12(14)15)5-11(16-3)8(7)2/h4-5,10H,6,13H2,1-3H3,(H,14,15).
What are the key properties of 3-amino-2-(3-methoxy-4,5-dimethylphenyl)propanoic acid?
3-amino-2-(3-methoxy-4,5-dimethylphenyl)propanoic acid has a molecular weight of 223.27 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3-methoxy-4,5-dimethylphenyl)propanoic acid is sourced from PubChem (CID 117319642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).