3-[[1-(3-amino-4-ethoxyphenyl)-1-oxopropan-2-yl]-methylamino]propanoic acid

C15H22N2O4 — CID 82256769

IUPAC3-[[1-(3-amino-4-ethoxyphenyl)-1-oxopropan-2-yl]-methylamino]propanoic acid
SMILESCCOc1ccc(C(=O)C(C)N(C)CCC(=O)O)cc1N
InChIInChI=1S/C15H22N2O4/c1-4-21-13-6-5-11(9-12(13)16)15(20)10(2)17(3)8-7-14(18)19/h5-6,9-10H,4,7-8,16H2,1-3H3,(H,18,19)
InChIKeyFIJONDHRRNXNKB-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.65
Rot. Bonds8

About 3-[[1-(3-amino-4-ethoxyphenyl)-1-oxopropan-2-yl]-methylamino]propanoic acid

3-[[1-(3-amino-4-ethoxyphenyl)-1-oxopropan-2-yl]-methylamino]propanoic acid (PubChem CID 82256769) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-[[1-(3-amino-4-ethoxyphenyl)-1-oxopropan-2-yl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(3-amino-4-ethoxyphenyl)-1-oxopropan-2-yl]-methylamino]propanoic acid
PubChem CID82256769
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name3-[[1-(3-amino-4-ethoxyphenyl)-1-oxopropan-2-yl]-methylamino]propanoic acid
SMILESCCOc1ccc(C(=O)C(C)N(C)CCC(=O)O)cc1N
InChIInChI=1S/C15H22N2O4/c1-4-21-13-6-5-11(9-12(13)16)15(20)10(2)17(3)8-7-14(18)19/h5-6,9-10H,4,7-8,16H2,1-3H3,(H,18,19)
InChIKeyFIJONDHRRNXNKB-UHFFFAOYSA-N
XLogP1.65
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(3-amino-4-ethoxyphenyl)-1-oxopropan-2-yl]-methylamino]acetic acid
CID 82256759
3-[[1-(3-amino-4-methoxyphenyl)-1-oxobutan-2-yl]-methylamino]propanoic acid
CID 82256712
1-(3-amino-4-ethoxyphenyl)-2-(tert-butylamino)propan-1-one
CID 82258520
3-[(3-amino-4-propoxybenzoyl)-methylamino]propanoic acid
CID 110496635
1-(3-amino-4-ethoxyphenyl)-2-(N-ethylanilino)butan-1-one
CID 82256734
1-[3-amino-4-[2-(dimethylamino)ethoxy]phenyl]-2-methylpropan-1-one
CID 82064323
2-[1-(3-amino-4-ethoxyphenyl)propan-2-yl-methylamino]acetic acid
CID 82256147
3-amino-4-ethoxy-N-ethyl-N-(2-methylbutyl)benzamide
CID 79477369
3-amino-N-[1-(dimethylamino)-3-methylbutan-2-yl]-4-ethoxybenzamide
CID 61476191
3-(dimethylamino)propyl 3-amino-4-ethoxybenzoate
CID 114526416
ethyl 2-[(3-amino-4-ethoxybenzoyl)amino]propanoate
CID 61498178
3-[1-(3-amino-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid
CID 82256121

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-amino-4-ethoxyphenyl)-1-oxopropan-2-yl]-methylamino]propanoic acid?
The IUPAC name of 3-[[1-(3-amino-4-ethoxyphenyl)-1-oxopropan-2-yl]-methylamino]propanoic acid (CID 82256769) is 3-[[1-(3-amino-4-ethoxyphenyl)-1-oxopropan-2-yl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[1-(3-amino-4-ethoxyphenyl)-1-oxopropan-2-yl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[1-(3-amino-4-ethoxyphenyl)-1-oxopropan-2-yl]-methylamino]propanoic acid is CCOc1ccc(C(=O)C(C)N(C)CCC(=O)O)cc1N.
What is the InChIKey of 3-[[1-(3-amino-4-ethoxyphenyl)-1-oxopropan-2-yl]-methylamino]propanoic acid?
The InChIKey is FIJONDHRRNXNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-4-21-13-6-5-11(9-12(13)16)15(20)10(2)17(3)8-7-14(18)19/h5-6,9-10H,4,7-8,16H2,1-3H3,(H,18,19).
What are the key properties of 3-[[1-(3-amino-4-ethoxyphenyl)-1-oxopropan-2-yl]-methylamino]propanoic acid?
3-[[1-(3-amino-4-ethoxyphenyl)-1-oxopropan-2-yl]-methylamino]propanoic acid has a molecular weight of 294.35 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-amino-4-ethoxyphenyl)-1-oxopropan-2-yl]-methylamino]propanoic acid is sourced from PubChem (CID 82256769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).