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

C12H17NO4 — CID 117350564

IUPAC3-amino-3-(3-hydroxy-2-methoxy-4,5-dimethylphenyl)propanoic acid
SMILESCOc1c(C(N)CC(=O)O)cc(C)c(C)c1O
InChIInChI=1S/C12H17NO4/c1-6-4-8(9(13)5-10(14)15)12(17-3)11(16)7(6)2/h4,9,16H,5,13H2,1-3H3,(H,14,15)
InChIKeyJJHJJMTZPDGRRE-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.49
Rot. Bonds4

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

3-amino-3-(3-hydroxy-2-methoxy-4,5-dimethylphenyl)propanoic acid (PubChem CID 117350564) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-amino-3-(3-hydroxy-2-methoxy-4,5-dimethylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(3-hydroxy-2-methoxy-4,5-dimethylphenyl)propanoic acid
PubChem CID117350564
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name3-amino-3-(3-hydroxy-2-methoxy-4,5-dimethylphenyl)propanoic acid
SMILESCOc1c(C(N)CC(=O)O)cc(C)c(C)c1O
InChIInChI=1S/C12H17NO4/c1-6-4-8(9(13)5-10(14)15)12(17-3)11(16)7(6)2/h4,9,16H,5,13H2,1-3H3,(H,14,15)
InChIKeyJJHJJMTZPDGRRE-UHFFFAOYSA-N
XLogP1.49
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-4-(2-hydroxy-3-methoxy-4,5-dimethylphenyl)butanoic acid
CID 117385792
3-amino-3-(4-fluoro-3-methoxy-2,5-dimethylphenyl)propanoic acid
CID 84800908
3-amino-3-(4-bromo-2-hydroxy-3-methoxy-6-methylphenyl)propanoic acid
CID 117488985
3-amino-3-(3-methoxy-2,4-dimethylphenyl)propanoic acid
CID 117319634
2-amino-2-(2-hydroxy-3-methoxy-4,5-dimethylphenyl)acetic acid
CID 77128761
3-amino-3-(5-chloro-2-hydroxy-3-methoxyphenyl)propanoic acid
CID 117366506
3-amino-3-(2,5-dimethoxy-3-methylsulfonylphenyl)propanoic acid
CID 117488381
3-amino-3-(3,4-dimethoxy-2-methylphenyl)propanoic acid
CID 117350574
3-amino-3-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)propanoic acid
CID 117445111
3-amino-3-(2-chloro-3-hydroxy-4-methoxy-6-methylphenyl)propanoic acid
CID 117403338
3-amino-3-(3-chloro-5-ethyl-2,4-dimethoxyphenyl)propanoic acid
CID 117464426
3-amino-3-(2,4,5-trifluoro-3-methoxyphenyl)propanoic acid
CID 117115911

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(3-hydroxy-2-methoxy-4,5-dimethylphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(3-hydroxy-2-methoxy-4,5-dimethylphenyl)propanoic acid (CID 117350564) is 3-amino-3-(3-hydroxy-2-methoxy-4,5-dimethylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(3-hydroxy-2-methoxy-4,5-dimethylphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(3-hydroxy-2-methoxy-4,5-dimethylphenyl)propanoic acid is COc1c(C(N)CC(=O)O)cc(C)c(C)c1O.
What is the InChIKey of 3-amino-3-(3-hydroxy-2-methoxy-4,5-dimethylphenyl)propanoic acid?
The InChIKey is JJHJJMTZPDGRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-6-4-8(9(13)5-10(14)15)12(17-3)11(16)7(6)2/h4,9,16H,5,13H2,1-3H3,(H,14,15).
What are the key properties of 3-amino-3-(3-hydroxy-2-methoxy-4,5-dimethylphenyl)propanoic acid?
3-amino-3-(3-hydroxy-2-methoxy-4,5-dimethylphenyl)propanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.49, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(3-hydroxy-2-methoxy-4,5-dimethylphenyl)propanoic acid is sourced from PubChem (CID 117350564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).