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

C13H19NO4 — CID 117385929

IUPAC2-amino-3-(4,5-dimethoxy-2,3-dimethylphenyl)propanoic acid
SMILESCOc1cc(CC(N)C(=O)O)c(C)c(C)c1OC
InChIInChI=1S/C13H19NO4/c1-7-8(2)12(18-4)11(17-3)6-9(7)5-10(14)13(15)16/h6,10H,5,14H2,1-4H3,(H,15,16)
InChIKeyFKIBBLQCZWRNPR-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.28
Rot. Bonds5

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

2-amino-3-(4,5-dimethoxy-2,3-dimethylphenyl)propanoic acid (PubChem CID 117385929) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-amino-3-(4,5-dimethoxy-2,3-dimethylphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(4,5-dimethoxy-2,3-dimethylphenyl)propanoic acid
PubChem CID117385929
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-amino-3-(4,5-dimethoxy-2,3-dimethylphenyl)propanoic acid
SMILESCOc1cc(CC(N)C(=O)O)c(C)c(C)c1OC
InChIInChI=1S/C13H19NO4/c1-7-8(2)12(18-4)11(17-3)6-9(7)5-10(14)13(15)16/h6,10H,5,14H2,1-4H3,(H,15,16)
InChIKeyFKIBBLQCZWRNPR-UHFFFAOYSA-N
XLogP1.28
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(3-fluoro-2,4,5-trimethoxyphenyl)propanoic acid
CID 117435384
2-amino-3-(3,4-dimethoxy-2,5-dimethylphenyl)propanoic acid
CID 117385942
1-(4,5-dimethoxy-2,3-dimethylphenyl)propan-2-amine
CID 117320597
2-amino-3-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)propanoic acid
CID 84701184
2-amino-3-(2-hydroxy-5-methoxy-4-methylphenyl)propanoic acid
CID 117323060
2-amino-3-(5-chloro-2,3-dimethoxy-4-methylphenyl)propanoic acid
CID 117437019
2-amino-3-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
CID 117447869
2-amino-3-(4,5-dimethoxy-2-propan-2-ylphenyl)propanoic acid
CID 117421669
(2S)-2-amino-3-(2,3-dimethoxyphenyl)propanoic acid
CID 40616340
2-amino-3-(3-ethyl-2,4-dimethoxyphenyl)propanoic acid
CID 117385932
2-amino-3-(2,5-dimethoxy-3,4-dimethylphenyl)propanehydrazide
CID 116848706
2-amino-3-(5-chloro-2-hydroxy-4-methoxy-3-methylphenyl)propanoic acid
CID 117403271

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4,5-dimethoxy-2,3-dimethylphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(4,5-dimethoxy-2,3-dimethylphenyl)propanoic acid (CID 117385929) is 2-amino-3-(4,5-dimethoxy-2,3-dimethylphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(4,5-dimethoxy-2,3-dimethylphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(4,5-dimethoxy-2,3-dimethylphenyl)propanoic acid is COc1cc(CC(N)C(=O)O)c(C)c(C)c1OC.
What is the InChIKey of 2-amino-3-(4,5-dimethoxy-2,3-dimethylphenyl)propanoic acid?
The InChIKey is FKIBBLQCZWRNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-7-8(2)12(18-4)11(17-3)6-9(7)5-10(14)13(15)16/h6,10H,5,14H2,1-4H3,(H,15,16).
What are the key properties of 2-amino-3-(4,5-dimethoxy-2,3-dimethylphenyl)propanoic acid?
2-amino-3-(4,5-dimethoxy-2,3-dimethylphenyl)propanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4,5-dimethoxy-2,3-dimethylphenyl)propanoic acid is sourced from PubChem (CID 117385929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).