4-amino-4-[3,6-dimethoxy-2-(methoxymethyl)phenyl]butanoic acid

C14H21NO5 — CID 117455404

IUPAC4-amino-4-[3,6-dimethoxy-2-(methoxymethyl)phenyl]butanoic acid
SMILESCOCc1c(OC)ccc(OC)c1C(N)CCC(=O)O
InChIInChI=1S/C14H21NO5/c1-18-8-9-11(19-2)5-6-12(20-3)14(9)10(15)4-7-13(16)17/h5-6,10H,4,7-8,15H2,1-3H3,(H,16,17)
InChIKeyOARAOALBBHQTFI-UHFFFAOYSA-N
MW283.32 g/mol
LogP1.71
Rot. Bonds8

About 4-amino-4-[3,6-dimethoxy-2-(methoxymethyl)phenyl]butanoic acid

4-amino-4-[3,6-dimethoxy-2-(methoxymethyl)phenyl]butanoic acid (PubChem CID 117455404) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is 4-amino-4-[3,6-dimethoxy-2-(methoxymethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-amino-4-[3,6-dimethoxy-2-(methoxymethyl)phenyl]butanoic acid
PubChem CID117455404
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name4-amino-4-[3,6-dimethoxy-2-(methoxymethyl)phenyl]butanoic acid
SMILESCOCc1c(OC)ccc(OC)c1C(N)CCC(=O)O
InChIInChI=1S/C14H21NO5/c1-18-8-9-11(19-2)5-6-12(20-3)14(9)10(15)4-7-13(16)17/h5-6,10H,4,7-8,15H2,1-3H3,(H,16,17)
InChIKeyOARAOALBBHQTFI-UHFFFAOYSA-N
XLogP1.71
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-4-(3,6-dimethoxy-2-methylphenyl)butanoic acid
CID 117385782
4-amino-4-(2-bromo-6-methoxyphenyl)butanoic acid
CID 117464771
4-amino-4-(2-chloro-6-methoxyphenyl)butanoic acid
CID 117361097
methyl 2-[3,6-dimethoxy-2-(methoxymethyl)phenyl]-2-hydroxyacetate
CID 117428827
(4S)-4-amino-4-(2,4,6-trimethoxyphenyl)butanoic acid
CID 28744319
(4R)-4-amino-4-(2,4,6-trimethoxyphenyl)butanoic acid
CID 28744321
1-[3,6-dimethoxy-2-(methoxymethyl)phenyl]ethanol
CID 117325541
4-amino-4-[4-(methoxymethyl)phenyl]butanoic acid
CID 117319626
2-[3,6-dimethoxy-2-(methoxymethyl)phenyl]acetic acid
CID 117353050
4-amino-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid
CID 112511871
4-amino-4-(2,4,5-trimethoxyphenyl)butanoic acid
CID 115005610
4-amino-4-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butanoic acid
CID 117412985

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[3,6-dimethoxy-2-(methoxymethyl)phenyl]butanoic acid?
The IUPAC name of 4-amino-4-[3,6-dimethoxy-2-(methoxymethyl)phenyl]butanoic acid (CID 117455404) is 4-amino-4-[3,6-dimethoxy-2-(methoxymethyl)phenyl]butanoic acid.
What is the SMILES notation for 4-amino-4-[3,6-dimethoxy-2-(methoxymethyl)phenyl]butanoic acid?
The canonical SMILES for 4-amino-4-[3,6-dimethoxy-2-(methoxymethyl)phenyl]butanoic acid is COCc1c(OC)ccc(OC)c1C(N)CCC(=O)O.
What is the InChIKey of 4-amino-4-[3,6-dimethoxy-2-(methoxymethyl)phenyl]butanoic acid?
The InChIKey is OARAOALBBHQTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5/c1-18-8-9-11(19-2)5-6-12(20-3)14(9)10(15)4-7-13(16)17/h5-6,10H,4,7-8,15H2,1-3H3,(H,16,17).
What are the key properties of 4-amino-4-[3,6-dimethoxy-2-(methoxymethyl)phenyl]butanoic acid?
4-amino-4-[3,6-dimethoxy-2-(methoxymethyl)phenyl]butanoic acid has a molecular weight of 283.32 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[3,6-dimethoxy-2-(methoxymethyl)phenyl]butanoic acid is sourced from PubChem (CID 117455404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).