3-[[1-(3-amino-4-methoxyphenyl)-1-oxobutan-2-yl]-methylamino]propanoic acid

C15H22N2O4 — CID 82256712

IUPAC3-[[1-(3-amino-4-methoxyphenyl)-1-oxobutan-2-yl]-methylamino]propanoic acid
SMILESCCC(C(=O)c1ccc(OC)c(N)c1)N(C)CCC(=O)O
InChIInChI=1S/C15H22N2O4/c1-4-12(17(2)8-7-14(18)19)15(20)10-5-6-13(21-3)11(16)9-10/h5-6,9,12H,4,7-8,16H2,1-3H3,(H,18,19)
InChIKeyZTPQECKXRQZNMD-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.65
Rot. Bonds8

About 3-[[1-(3-amino-4-methoxyphenyl)-1-oxobutan-2-yl]-methylamino]propanoic acid

3-[[1-(3-amino-4-methoxyphenyl)-1-oxobutan-2-yl]-methylamino]propanoic acid (PubChem CID 82256712) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-[[1-(3-amino-4-methoxyphenyl)-1-oxobutan-2-yl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(3-amino-4-methoxyphenyl)-1-oxobutan-2-yl]-methylamino]propanoic acid
PubChem CID82256712
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name3-[[1-(3-amino-4-methoxyphenyl)-1-oxobutan-2-yl]-methylamino]propanoic acid
SMILESCCC(C(=O)c1ccc(OC)c(N)c1)N(C)CCC(=O)O
InChIInChI=1S/C15H22N2O4/c1-4-12(17(2)8-7-14(18)19)15(20)10-5-6-13(21-3)11(16)9-10/h5-6,9,12H,4,7-8,16H2,1-3H3,(H,18,19)
InChIKeyZTPQECKXRQZNMD-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

3-[[1-(3-amino-4-ethoxyphenyl)-1-oxopropan-2-yl]-methylamino]propanoic acid
CID 82256769
3-[1-(3-amino-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid
CID 82256121
3-amino-4-methoxy-N-(1-methoxypropan-2-yl)-N-methylbenzamide
CID 61109312
3-amino-4-methoxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide
CID 112656487
N-[2-[[1-(3-amino-4-methoxyphenyl)-1-oxobutan-2-yl]amino]ethyl]acetamide
CID 82258455
3-[1-(3,4-dimethoxyphenyl)ethyl-methylamino]propanoic acid
CID 2902334
3-amino-N-[(2S)-butan-2-yl]-4-methoxybenzamide
CID 28690052
3-[2-carboxyethyl(methyl)amino]-4-oxo-4-phenylbutanoic acid
CID 82322284
2-[[1-(3-amino-4-ethoxyphenyl)-1-oxopropan-2-yl]-methylamino]acetic acid
CID 82256759
3-amino-N,N-diethyl-4-methoxybenzamide
CID 16770695
3-[(3-amino-4-propoxybenzoyl)-methylamino]propanoic acid
CID 110496635
1-(3-amino-4-ethoxyphenyl)-2-(N-ethylanilino)butan-1-one
CID 82256734

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-amino-4-methoxyphenyl)-1-oxobutan-2-yl]-methylamino]propanoic acid?
The IUPAC name of 3-[[1-(3-amino-4-methoxyphenyl)-1-oxobutan-2-yl]-methylamino]propanoic acid (CID 82256712) is 3-[[1-(3-amino-4-methoxyphenyl)-1-oxobutan-2-yl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[1-(3-amino-4-methoxyphenyl)-1-oxobutan-2-yl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[1-(3-amino-4-methoxyphenyl)-1-oxobutan-2-yl]-methylamino]propanoic acid is CCC(C(=O)c1ccc(OC)c(N)c1)N(C)CCC(=O)O.
What is the InChIKey of 3-[[1-(3-amino-4-methoxyphenyl)-1-oxobutan-2-yl]-methylamino]propanoic acid?
The InChIKey is ZTPQECKXRQZNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-4-12(17(2)8-7-14(18)19)15(20)10-5-6-13(21-3)11(16)9-10/h5-6,9,12H,4,7-8,16H2,1-3H3,(H,18,19).
What are the key properties of 3-[[1-(3-amino-4-methoxyphenyl)-1-oxobutan-2-yl]-methylamino]propanoic acid?
3-[[1-(3-amino-4-methoxyphenyl)-1-oxobutan-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-methoxyphenyl)-1-oxobutan-2-yl]-methylamino]propanoic acid is sourced from PubChem (CID 82256712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).