2-amino-4-(4-ethoxy-3-methylphenyl)butanoic acid

C13H19NO3 — CID 112518237

IUPAC2-amino-4-(4-ethoxy-3-methylphenyl)butanoic acid
SMILESCCOc1ccc(CCC(N)C(=O)O)cc1C
InChIInChI=1S/C13H19NO3/c1-3-17-12-7-5-10(8-9(12)2)4-6-11(14)13(15)16/h5,7-8,11H,3-4,6,14H2,1-2H3,(H,15,16)
InChIKeyXEHRTLJUARSJMS-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.74
Rot. Bonds6

About 2-amino-4-(4-ethoxy-3-methylphenyl)butanoic acid

2-amino-4-(4-ethoxy-3-methylphenyl)butanoic acid (PubChem CID 112518237) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-amino-4-(4-ethoxy-3-methylphenyl)butanoic acid.

Molecular Properties

Compound Name2-amino-4-(4-ethoxy-3-methylphenyl)butanoic acid
PubChem CID112518237
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-amino-4-(4-ethoxy-3-methylphenyl)butanoic acid
SMILESCCOc1ccc(CCC(N)C(=O)O)cc1C
InChIInChI=1S/C13H19NO3/c1-3-17-12-7-5-10(8-9(12)2)4-6-11(14)13(15)16/h5,7-8,11H,3-4,6,14H2,1-2H3,(H,15,16)
InChIKeyXEHRTLJUARSJMS-UHFFFAOYSA-N
XLogP1.74
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-ethoxy-3-methylphenyl)-2-methylbutanoic acid
CID 116926908
2-amino-4-(4-ethoxy-3-fluorophenyl)butanoic acid
CID 112518372
2-amino-5-(4-methoxy-3-methylphenyl)pentanoic acid
CID 112518246
2-amino-5-(4-ethoxy-3-fluorophenyl)pentanoic acid
CID 115005524
4-(4-ethoxy-3-methylphenyl)-2-methylbutan-1-amine
CID 116924946
2,4-diamino-4-(4-ethoxy-3-methylphenyl)butanoic acid
CID 116942673
3-amino-N-[2-(4-ethoxy-3-methylphenyl)ethyl]butanamide
CID 115154337
4-amino-N-[(4-ethoxy-3-methylphenyl)methyl]pentanamide
CID 115156704
1-amino-1-(4-ethoxy-3-methylphenyl)propan-2-one
CID 116859676
N-[2-(4-ethoxy-3-methylphenyl)ethyl]acetamide
CID 110788838
(2S)-2-amino-4-(4-fluoro-2-methylphenoxy)butanoic acid
CID 58987438
2-amino-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 54846805

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-ethoxy-3-methylphenyl)butanoic acid?
The IUPAC name of 2-amino-4-(4-ethoxy-3-methylphenyl)butanoic acid (CID 112518237) is 2-amino-4-(4-ethoxy-3-methylphenyl)butanoic acid.
What is the SMILES notation for 2-amino-4-(4-ethoxy-3-methylphenyl)butanoic acid?
The canonical SMILES for 2-amino-4-(4-ethoxy-3-methylphenyl)butanoic acid is CCOc1ccc(CCC(N)C(=O)O)cc1C.
What is the InChIKey of 2-amino-4-(4-ethoxy-3-methylphenyl)butanoic acid?
The InChIKey is XEHRTLJUARSJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-3-17-12-7-5-10(8-9(12)2)4-6-11(14)13(15)16/h5,7-8,11H,3-4,6,14H2,1-2H3,(H,15,16).
What are the key properties of 2-amino-4-(4-ethoxy-3-methylphenyl)butanoic acid?
2-amino-4-(4-ethoxy-3-methylphenyl)butanoic acid has a molecular weight of 237.30 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-ethoxy-3-methylphenyl)butanoic acid is sourced from PubChem (CID 112518237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).