2-[amino-(2,4-dimethoxyphenyl)methyl]butanoic acid

C13H19NO4 — CID 116945062

IUPAC2-[amino-(2,4-dimethoxyphenyl)methyl]butanoic acid
SMILESCCC(C(=O)O)C(N)c1ccc(OC)cc1OC
InChIInChI=1S/C13H19NO4/c1-4-9(13(15)16)12(14)10-6-5-8(17-2)7-11(10)18-3/h5-7,9,12H,4,14H2,1-3H3,(H,15,16)
InChIKeyDABQGPMLLXUTIG-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.81
Rot. Bonds6

About 2-[amino-(2,4-dimethoxyphenyl)methyl]butanoic acid

2-[amino-(2,4-dimethoxyphenyl)methyl]butanoic acid (PubChem CID 116945062) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[amino-(2,4-dimethoxyphenyl)methyl]butanoic acid.

Molecular Properties

Compound Name2-[amino-(2,4-dimethoxyphenyl)methyl]butanoic acid
PubChem CID116945062
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-[amino-(2,4-dimethoxyphenyl)methyl]butanoic acid
SMILESCCC(C(=O)O)C(N)c1ccc(OC)cc1OC
InChIInChI=1S/C13H19NO4/c1-4-9(13(15)16)12(14)10-6-5-8(17-2)7-11(10)18-3/h5-7,9,12H,4,14H2,1-3H3,(H,15,16)
InChIKeyDABQGPMLLXUTIG-UHFFFAOYSA-N
XLogP1.81
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-diamino-3-(2,4-dimethoxyphenyl)propanoic acid
CID 116942209
2-[amino-(2-methoxyphenyl)methyl]butanoic acid
CID 116945129
2-[amino-(2,4-dimethoxy-3-methylphenyl)methyl]butanoic acid
CID 116945089
2-amino-2-(2-ethoxy-4-methoxyphenyl)acetic acid
CID 117323079
4-amino-4-(2,4-dimethoxyphenyl)butan-2-one
CID 116940526
1-(2,4-dimethoxyphenyl)-2-methoxy-3,3-dimethylbutan-1-amine
CID 116724315
diethyl 2-(2,4-dimethoxyphenyl)propanedioate
CID 13193850
1-(2,4-dimethoxyphenyl)-2-propylpentan-1-amine
CID 82985587
amino-(2,4-dimethoxyphenyl)methanol
CID 116939607
ethyl (3R)-3-amino-3-(2,4-dimethoxyphenyl)propanoate;hydrochloride
CID 171201109
2-(2-ethoxy-4-methoxyphenyl)propanoic acid
CID 117321879
3-amino-3-(2,4-dimethoxyphenyl)propanamide
CID 23366621

Frequently Asked Questions

What is the IUPAC name of 2-[amino-(2,4-dimethoxyphenyl)methyl]butanoic acid?
The IUPAC name of 2-[amino-(2,4-dimethoxyphenyl)methyl]butanoic acid (CID 116945062) is 2-[amino-(2,4-dimethoxyphenyl)methyl]butanoic acid.
What is the SMILES notation for 2-[amino-(2,4-dimethoxyphenyl)methyl]butanoic acid?
The canonical SMILES for 2-[amino-(2,4-dimethoxyphenyl)methyl]butanoic acid is CCC(C(=O)O)C(N)c1ccc(OC)cc1OC.
What is the InChIKey of 2-[amino-(2,4-dimethoxyphenyl)methyl]butanoic acid?
The InChIKey is DABQGPMLLXUTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-4-9(13(15)16)12(14)10-6-5-8(17-2)7-11(10)18-3/h5-7,9,12H,4,14H2,1-3H3,(H,15,16).
What are the key properties of 2-[amino-(2,4-dimethoxyphenyl)methyl]butanoic acid?
2-[amino-(2,4-dimethoxyphenyl)methyl]butanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-(2,4-dimethoxyphenyl)methyl]butanoic acid is sourced from PubChem (CID 116945062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).