ethyl 2-[3-(3,5-dimethylphenoxy)propanoylamino]propanoate

C16H23NO4 — CID 61344778

IUPACethyl 2-[3-(3,5-dimethylphenoxy)propanoylamino]propanoate
SMILESCCOC(=O)C(C)NC(=O)CCOc1cc(C)cc(C)c1
InChIInChI=1S/C16H23NO4/c1-5-20-16(19)13(4)17-15(18)6-7-21-14-9-11(2)8-12(3)10-14/h8-10,13H,5-7H2,1-4H3,(H,17,18)
InChIKeyLBIJRXOBDAOJII-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.14
Rot. Bonds7

About ethyl 2-[3-(3,5-dimethylphenoxy)propanoylamino]propanoate

ethyl 2-[3-(3,5-dimethylphenoxy)propanoylamino]propanoate (PubChem CID 61344778) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is ethyl 2-[3-(3,5-dimethylphenoxy)propanoylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-[3-(3,5-dimethylphenoxy)propanoylamino]propanoate
PubChem CID61344778
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Nameethyl 2-[3-(3,5-dimethylphenoxy)propanoylamino]propanoate
SMILESCCOC(=O)C(C)NC(=O)CCOc1cc(C)cc(C)c1
InChIInChI=1S/C16H23NO4/c1-5-20-16(19)13(4)17-15(18)6-7-21-14-9-11(2)8-12(3)10-14/h8-10,13H,5-7H2,1-4H3,(H,17,18)
InChIKeyLBIJRXOBDAOJII-UHFFFAOYSA-N
XLogP2.14
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[3-(3,5-dimethylphenoxy)propanoylamino]propanoate
CID 87040329
3-(3,5-dimethylphenoxy)propanehydrazide
CID 43244782
3-(3,5-dimethylphenoxy)-N-(2-hydroxypropyl)propanamide
CID 43418206
3-(3,5-dimethylphenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide
CID 103798968
diethyl 2-[3-(3,5-dimethylphenoxy)propyl]propanedioate
CID 2843530
3-(3,5-dimethylphenoxy)-N-[(2R)-2-(ethylamino)propyl]propanamide
CID 120654017
2-cyclopropyl-2-[3-(3,5-dimethylphenoxy)propanoylamino]acetic acid
CID 62695722
3-(3,5-dimethylphenoxy)-N-[1-(1H-pyrazol-4-yl)ethyl]propanamide
CID 103855945
ethyl 2-(3-aminopropanoylamino)propanoate
CID 61499067
N-tert-butyl-3-(3,5-dimethylphenoxy)propanamide
CID 60731427
3-(3,5-dimethylphenoxy)-N,N-di(propan-2-yl)propanamide
CID 56530010
methyl (2R)-2-(3-phenoxypropanoylamino)propanoate
CID 113257886

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3,5-dimethylphenoxy)propanoylamino]propanoate?
The IUPAC name of ethyl 2-[3-(3,5-dimethylphenoxy)propanoylamino]propanoate (CID 61344778) is ethyl 2-[3-(3,5-dimethylphenoxy)propanoylamino]propanoate.
What is the SMILES notation for ethyl 2-[3-(3,5-dimethylphenoxy)propanoylamino]propanoate?
The canonical SMILES for ethyl 2-[3-(3,5-dimethylphenoxy)propanoylamino]propanoate is CCOC(=O)C(C)NC(=O)CCOc1cc(C)cc(C)c1.
What is the InChIKey of ethyl 2-[3-(3,5-dimethylphenoxy)propanoylamino]propanoate?
The InChIKey is LBIJRXOBDAOJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-5-20-16(19)13(4)17-15(18)6-7-21-14-9-11(2)8-12(3)10-14/h8-10,13H,5-7H2,1-4H3,(H,17,18).
What are the key properties of ethyl 2-[3-(3,5-dimethylphenoxy)propanoylamino]propanoate?
ethyl 2-[3-(3,5-dimethylphenoxy)propanoylamino]propanoate has a molecular weight of 293.36 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(3,5-dimethylphenoxy)propanoylamino]propanoate is sourced from PubChem (CID 61344778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).