3-amino-4-(5-ethyl-2-methoxyphenyl)-3-methylbutanoic acid

C14H21NO3 — CID 112514639

IUPAC3-amino-4-(5-ethyl-2-methoxyphenyl)-3-methylbutanoic acid
SMILESCCc1ccc(OC)c(CC(C)(N)CC(=O)O)c1
InChIInChI=1S/C14H21NO3/c1-4-10-5-6-12(18-3)11(7-10)8-14(2,15)9-13(16)17/h5-7H,4,8-9,15H2,1-3H3,(H,16,17)
InChIKeyITGAIDDADQQCRW-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.99
Rot. Bonds6

About 3-amino-4-(5-ethyl-2-methoxyphenyl)-3-methylbutanoic acid

3-amino-4-(5-ethyl-2-methoxyphenyl)-3-methylbutanoic acid (PubChem CID 112514639) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-amino-4-(5-ethyl-2-methoxyphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-amino-4-(5-ethyl-2-methoxyphenyl)-3-methylbutanoic acid
PubChem CID112514639
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-amino-4-(5-ethyl-2-methoxyphenyl)-3-methylbutanoic acid
SMILESCCc1ccc(OC)c(CC(C)(N)CC(=O)O)c1
InChIInChI=1S/C14H21NO3/c1-4-10-5-6-12(18-3)11(7-10)8-14(2,15)9-13(16)17/h5-7H,4,8-9,15H2,1-3H3,(H,16,17)
InChIKeyITGAIDDADQQCRW-UHFFFAOYSA-N
XLogP1.99
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-ethyl-2-methoxyphenyl)-2,2-dimethylpropan-1-ol
CID 94258956
3-(5-ethyl-2-methoxyphenyl)propanoic acid
CID 82126594
3-amino-3-(3-ethyl-4-methoxyphenyl)butanoic acid
CID 82291919
2-[(5-ethyl-2-methoxyphenyl)methyl]prop-2-enoic acid
CID 116866222
2-[(5-ethyl-2-methoxyphenyl)methyl-methylamino]-2-methylpropanoic acid
CID 115128018
4-(3-ethyl-4-methoxyphenyl)-3,3-dimethyl-4-oxobutanoic acid
CID 116918358
methyl N-[2-(5-ethyl-2-methoxyphenyl)ethyl]carbamate
CID 110788778
3-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]propanoic acid
CID 117379442
2-[2-(5-ethyl-2-methoxyphenyl)ethyl-methylamino]acetic acid
CID 115005474
2-[(3,4-dimethoxyphenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 103973824
2-amino-5-(5-ethyl-2-methoxyphenyl)pentanoic acid
CID 115005494
5-ethyl-2-methoxybenzoic acid
CID 20721149

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(5-ethyl-2-methoxyphenyl)-3-methylbutanoic acid?
The IUPAC name of 3-amino-4-(5-ethyl-2-methoxyphenyl)-3-methylbutanoic acid (CID 112514639) is 3-amino-4-(5-ethyl-2-methoxyphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-amino-4-(5-ethyl-2-methoxyphenyl)-3-methylbutanoic acid?
The canonical SMILES for 3-amino-4-(5-ethyl-2-methoxyphenyl)-3-methylbutanoic acid is CCc1ccc(OC)c(CC(C)(N)CC(=O)O)c1.
What is the InChIKey of 3-amino-4-(5-ethyl-2-methoxyphenyl)-3-methylbutanoic acid?
The InChIKey is ITGAIDDADQQCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-4-10-5-6-12(18-3)11(7-10)8-14(2,15)9-13(16)17/h5-7H,4,8-9,15H2,1-3H3,(H,16,17).
What are the key properties of 3-amino-4-(5-ethyl-2-methoxyphenyl)-3-methylbutanoic acid?
3-amino-4-(5-ethyl-2-methoxyphenyl)-3-methylbutanoic acid has a molecular weight of 251.33 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(5-ethyl-2-methoxyphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 112514639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).