methyl 3-[3-(2-aminophenoxy)propanoylamino]propanoate

C13H18N2O4 — CID 61104247

IUPACmethyl 3-[3-(2-aminophenoxy)propanoylamino]propanoate
SMILESCOC(=O)CCNC(=O)CCOc1ccccc1N
InChIInChI=1S/C13H18N2O4/c1-18-13(17)6-8-15-12(16)7-9-19-11-5-3-2-4-10(11)14/h2-5H,6-9,14H2,1H3,(H,15,16)
InChIKeyNTEBGYGNCHZITJ-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.72
Rot. Bonds7

About methyl 3-[3-(2-aminophenoxy)propanoylamino]propanoate

methyl 3-[3-(2-aminophenoxy)propanoylamino]propanoate (PubChem CID 61104247) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is methyl 3-[3-(2-aminophenoxy)propanoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(2-aminophenoxy)propanoylamino]propanoate
PubChem CID61104247
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Namemethyl 3-[3-(2-aminophenoxy)propanoylamino]propanoate
SMILESCOC(=O)CCNC(=O)CCOc1ccccc1N
InChIInChI=1S/C13H18N2O4/c1-18-13(17)6-8-15-12(16)7-9-19-11-5-3-2-4-10(11)14/h2-5H,6-9,14H2,1H3,(H,15,16)
InChIKeyNTEBGYGNCHZITJ-UHFFFAOYSA-N
XLogP0.72
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.72
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-(2-aminophenoxy)-N-pentylpropanamide
CID 61090081
methyl 4-[3-(2-aminophenoxy)propanoyloxy]butanoate
CID 61314466
N-(2-amino-2-oxoethyl)-3-(2-aminophenoxy)propanamide
CID 61091283
N-(2-acetamidoethyl)-4-(2-aminophenoxy)butanamide
CID 84555823
3-(2-aminophenoxy)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 62636073
[3-(ethylamino)-3-oxopropyl] 2-(2-aminophenoxy)acetate
CID 55060432
3-(2-aminophenoxy)-N-(2-prop-2-enylsulfanylethyl)propanamide
CID 106425082
methyl 3-[[2-(2-hydroxyphenoxy)acetyl]amino]propanoate
CID 60637211
3-[3-(2-aminophenoxy)propanoylamino]-N,2,2-trimethylpropanamide
CID 106274654
3-(2-aminophenoxy)-N-(1,3-thiazol-2-ylmethyl)propanamide
CID 61283637
3-(2-aminophenoxy)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]propanamide
CID 63239032
11-[4-(2-aminophenoxy)butanoylamino]undecanoic acid
CID 84555646

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(2-aminophenoxy)propanoylamino]propanoate?
The IUPAC name of methyl 3-[3-(2-aminophenoxy)propanoylamino]propanoate (CID 61104247) is methyl 3-[3-(2-aminophenoxy)propanoylamino]propanoate.
What is the SMILES notation for methyl 3-[3-(2-aminophenoxy)propanoylamino]propanoate?
The canonical SMILES for methyl 3-[3-(2-aminophenoxy)propanoylamino]propanoate is COC(=O)CCNC(=O)CCOc1ccccc1N.
What is the InChIKey of methyl 3-[3-(2-aminophenoxy)propanoylamino]propanoate?
The InChIKey is NTEBGYGNCHZITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-18-13(17)6-8-15-12(16)7-9-19-11-5-3-2-4-10(11)14/h2-5H,6-9,14H2,1H3,(H,15,16).
What are the key properties of methyl 3-[3-(2-aminophenoxy)propanoylamino]propanoate?
methyl 3-[3-(2-aminophenoxy)propanoylamino]propanoate has a molecular weight of 266.30 g/mol, XLogP of 0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(2-aminophenoxy)propanoylamino]propanoate is sourced from PubChem (CID 61104247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).