ethyl 3-[3-(4-aminophenyl)butanoylamino]propanoate

C15H22N2O3 — CID 104502527

IUPACethyl 3-[3-(4-aminophenyl)butanoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)CC(C)c1ccc(N)cc1
InChIInChI=1S/C15H22N2O3/c1-3-20-15(19)8-9-17-14(18)10-11(2)12-4-6-13(16)7-5-12/h4-7,11H,3,8-10,16H2,1-2H3,(H,17,18)
InChIKeyYMYZPEKBDPOPLB-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.83
Rot. Bonds7

About ethyl 3-[3-(4-aminophenyl)butanoylamino]propanoate

ethyl 3-[3-(4-aminophenyl)butanoylamino]propanoate (PubChem CID 104502527) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is ethyl 3-[3-(4-aminophenyl)butanoylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(4-aminophenyl)butanoylamino]propanoate
PubChem CID104502527
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Nameethyl 3-[3-(4-aminophenyl)butanoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)CC(C)c1ccc(N)cc1
InChIInChI=1S/C15H22N2O3/c1-3-20-15(19)8-9-17-14(18)10-11(2)12-4-6-13(16)7-5-12/h4-7,11H,3,8-10,16H2,1-2H3,(H,17,18)
InChIKeyYMYZPEKBDPOPLB-UHFFFAOYSA-N
XLogP1.83
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[[(3S)-3-(4-fluorophenyl)butanoyl]amino]propanoate
CID 94800030
3-(4-aminophenyl)-N-[2-(2-methylpropanoylamino)ethyl]butanamide
CID 104502416
3-(4-aminophenyl)-N-[2-(dimethylamino)ethyl]butanamide
CID 113420011
N-(4-aminobutyl)-3-(4-aminophenyl)butanamide
CID 104502429
3-(4-aminophenyl)-N-(5-hydroxypentyl)butanamide
CID 107317608
methyl 3-(3-phenylbutanoylamino)propanoate
CID 78784490
3-(4-aminophenyl)-N-(2,3-dihydroxy-2-methylpropyl)butanamide
CID 104502779
3-(4-aminophenyl)-N-[2-(dimethylsulfamoyl)ethyl]butanamide
CID 106337406
3-(4-aminophenyl)-N-hex-5-ynylbutanamide
CID 106213111
3-(4-aminophenyl)-N-[2-(dimethylamino)-3-methylbutyl]butanamide
CID 104502419
3-(4-aminophenyl)-N-(2-piperidin-1-ylethyl)butanamide
CID 104502480
3-(4-aminophenyl)-N-[2-[cyclopropyl(methyl)amino]ethyl]butanamide
CID 104502586

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(4-aminophenyl)butanoylamino]propanoate?
The IUPAC name of ethyl 3-[3-(4-aminophenyl)butanoylamino]propanoate (CID 104502527) is ethyl 3-[3-(4-aminophenyl)butanoylamino]propanoate.
What is the SMILES notation for ethyl 3-[3-(4-aminophenyl)butanoylamino]propanoate?
The canonical SMILES for ethyl 3-[3-(4-aminophenyl)butanoylamino]propanoate is CCOC(=O)CCNC(=O)CC(C)c1ccc(N)cc1.
What is the InChIKey of ethyl 3-[3-(4-aminophenyl)butanoylamino]propanoate?
The InChIKey is YMYZPEKBDPOPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-3-20-15(19)8-9-17-14(18)10-11(2)12-4-6-13(16)7-5-12/h4-7,11H,3,8-10,16H2,1-2H3,(H,17,18).
What are the key properties of ethyl 3-[3-(4-aminophenyl)butanoylamino]propanoate?
ethyl 3-[3-(4-aminophenyl)butanoylamino]propanoate has a molecular weight of 278.35 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(4-aminophenyl)butanoylamino]propanoate is sourced from PubChem (CID 104502527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).