4-amino-4-(3-ethoxy-5-hydroxy-4-methoxyphenyl)butanoic acid

C13H19NO5 — CID 117426318

IUPAC4-amino-4-(3-ethoxy-5-hydroxy-4-methoxyphenyl)butanoic acid
SMILESCCOc1cc(C(N)CCC(=O)O)cc(O)c1OC
InChIInChI=1S/C13H19NO5/c1-3-19-11-7-8(6-10(15)13(11)18-2)9(14)4-5-12(16)17/h6-7,9,15H,3-5,14H2,1-2H3,(H,16,17)
InChIKeyKZMBHSUQTBCVAL-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.66
Rot. Bonds7

About 4-amino-4-(3-ethoxy-5-hydroxy-4-methoxyphenyl)butanoic acid

4-amino-4-(3-ethoxy-5-hydroxy-4-methoxyphenyl)butanoic acid (PubChem CID 117426318) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-amino-4-(3-ethoxy-5-hydroxy-4-methoxyphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(3-ethoxy-5-hydroxy-4-methoxyphenyl)butanoic acid
PubChem CID117426318
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name4-amino-4-(3-ethoxy-5-hydroxy-4-methoxyphenyl)butanoic acid
SMILESCCOc1cc(C(N)CCC(=O)O)cc(O)c1OC
InChIInChI=1S/C13H19NO5/c1-3-19-11-7-8(6-10(15)13(11)18-2)9(14)4-5-12(16)17/h6-7,9,15H,3-5,14H2,1-2H3,(H,16,17)
InChIKeyKZMBHSUQTBCVAL-UHFFFAOYSA-N
XLogP1.66
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-2-(3-ethoxy-5-hydroxy-4-methoxyphenyl)propanoic acid
CID 117390839
4-amino-4-(4-hydroxy-3-methoxyphenyl)butanoic acid
CID 165346911
4-amino-4-(5-hydroxy-4-methoxy-2,3-dimethylphenyl)butanoic acid
CID 117385778
4-amino-4-(2-ethoxy-6-hydroxyphenyl)butanoic acid
CID 117350552
(5R)-5-amino-5-(3,4-diethoxyphenyl)pentanoic acid
CID 28931104
4-amino-4-(2,3-dimethoxy-5-methoxycarbonylphenyl)butanoic acid
CID 117478821
3-(3-ethoxy-5-hydroxy-4-methoxyphenyl)butanal
CID 117349239
4-amino-4-(3-fluoro-5-methoxy-4-methylphenyl)butanoic acid
CID 115006091
4-amino-4-(2,4,5-trimethoxyphenyl)butanoic acid
CID 115005610
methyl 3-ethoxy-5-hydroxy-4-methoxybenzoate
CID 177233535
4-amino-4-(3-chloro-4-cyclopropyloxy-5-methoxyphenyl)butanoic acid
CID 117482648
3-amino-3-(4-ethoxy-3,5-dimethoxyphenyl)propan-1-ol;hydrochloride
CID 170874761

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(3-ethoxy-5-hydroxy-4-methoxyphenyl)butanoic acid?
The IUPAC name of 4-amino-4-(3-ethoxy-5-hydroxy-4-methoxyphenyl)butanoic acid (CID 117426318) is 4-amino-4-(3-ethoxy-5-hydroxy-4-methoxyphenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(3-ethoxy-5-hydroxy-4-methoxyphenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(3-ethoxy-5-hydroxy-4-methoxyphenyl)butanoic acid is CCOc1cc(C(N)CCC(=O)O)cc(O)c1OC.
What is the InChIKey of 4-amino-4-(3-ethoxy-5-hydroxy-4-methoxyphenyl)butanoic acid?
The InChIKey is KZMBHSUQTBCVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5/c1-3-19-11-7-8(6-10(15)13(11)18-2)9(14)4-5-12(16)17/h6-7,9,15H,3-5,14H2,1-2H3,(H,16,17).
What are the key properties of 4-amino-4-(3-ethoxy-5-hydroxy-4-methoxyphenyl)butanoic acid?
4-amino-4-(3-ethoxy-5-hydroxy-4-methoxyphenyl)butanoic acid has a molecular weight of 269.30 g/mol, XLogP of 1.66, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(3-ethoxy-5-hydroxy-4-methoxyphenyl)butanoic acid is sourced from PubChem (CID 117426318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).