methyl 3-[3-(4-aminophenoxy)propanoylamino]-2-hydroxypropanoate

C13H18N2O5 — CID 107211638

IUPACmethyl 3-[3-(4-aminophenoxy)propanoylamino]-2-hydroxypropanoate
SMILESCOC(=O)C(O)CNC(=O)CCOc1ccc(N)cc1
InChIInChI=1S/C13H18N2O5/c1-19-13(18)11(16)8-15-12(17)6-7-20-10-4-2-9(14)3-5-10/h2-5,11,16H,6-8,14H2,1H3,(H,15,17)
InChIKeyWMWYHDKCMWEKDA-UHFFFAOYSA-N
MW282.30 g/mol
LogP-0.31
Rot. Bonds7

About methyl 3-[3-(4-aminophenoxy)propanoylamino]-2-hydroxypropanoate

methyl 3-[3-(4-aminophenoxy)propanoylamino]-2-hydroxypropanoate (PubChem CID 107211638) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is methyl 3-[3-(4-aminophenoxy)propanoylamino]-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-[3-(4-aminophenoxy)propanoylamino]-2-hydroxypropanoate
PubChem CID107211638
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Namemethyl 3-[3-(4-aminophenoxy)propanoylamino]-2-hydroxypropanoate
SMILESCOC(=O)C(O)CNC(=O)CCOc1ccc(N)cc1
InChIInChI=1S/C13H18N2O5/c1-19-13(18)11(16)8-15-12(17)6-7-20-10-4-2-9(14)3-5-10/h2-5,11,16H,6-8,14H2,1H3,(H,15,17)
InChIKeyWMWYHDKCMWEKDA-UHFFFAOYSA-N
XLogP-0.31
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-hydroxy-3-[3-(4-methoxyphenoxy)propanoylamino]propanoate
CID 103957989
3-(4-aminophenoxy)-N-(2-hydroxybutyl)propanamide
CID 113491836
methyl 2-hydroxy-3-[4-(4-methylphenoxy)butanoylamino]propanoate
CID 103957800
3-(4-aminophenoxy)-N-(4-hydroxy-2-methylbutyl)propanamide
CID 66089630
3-(4-aminophenoxy)-N-(3-hydroxybutyl)propanamide
CID 64929581
methyl 3-[3-(2,6-dimethylphenoxy)propanoylamino]-2-hydroxypropanoate
CID 103958083
3-(4-aminophenoxy)-N-(3-methylbutyl)propanamide
CID 61090650
3-(4-aminophenoxy)-N-[2-(2-hydroxyethyl)pentyl]propanamide
CID 106113357
3-(4-aminophenoxy)-N-(2-propan-2-yloxyethyl)propanamide
CID 104758179
3-(4-aminophenoxy)-N-(2-hydroxy-2-thiophen-3-ylethyl)propanamide
CID 106434358
3-(4-aminophenoxy)-N-(2-hydroxy-2-methylbutyl)propanamide
CID 65103759
3-(4-aminophenoxy)-N-(2,2-dimethylbutyl)propanamide
CID 103459992

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-aminophenoxy)propanoylamino]-2-hydroxypropanoate?
The IUPAC name of methyl 3-[3-(4-aminophenoxy)propanoylamino]-2-hydroxypropanoate (CID 107211638) is methyl 3-[3-(4-aminophenoxy)propanoylamino]-2-hydroxypropanoate.
What is the SMILES notation for methyl 3-[3-(4-aminophenoxy)propanoylamino]-2-hydroxypropanoate?
The canonical SMILES for methyl 3-[3-(4-aminophenoxy)propanoylamino]-2-hydroxypropanoate is COC(=O)C(O)CNC(=O)CCOc1ccc(N)cc1.
What is the InChIKey of methyl 3-[3-(4-aminophenoxy)propanoylamino]-2-hydroxypropanoate?
The InChIKey is WMWYHDKCMWEKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-19-13(18)11(16)8-15-12(17)6-7-20-10-4-2-9(14)3-5-10/h2-5,11,16H,6-8,14H2,1H3,(H,15,17).
What are the key properties of methyl 3-[3-(4-aminophenoxy)propanoylamino]-2-hydroxypropanoate?
methyl 3-[3-(4-aminophenoxy)propanoylamino]-2-hydroxypropanoate has a molecular weight of 282.30 g/mol, XLogP of -0.31, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(4-aminophenoxy)propanoylamino]-2-hydroxypropanoate is sourced from PubChem (CID 107211638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).