methyl 2-hydroxy-3-[4-(4-methylphenoxy)butanoylamino]propanoate

C15H21NO5 — CID 103957800

IUPACmethyl 2-hydroxy-3-[4-(4-methylphenoxy)butanoylamino]propanoate
SMILESCOC(=O)C(O)CNC(=O)CCCOc1ccc(C)cc1
InChIInChI=1S/C15H21NO5/c1-11-5-7-12(8-6-11)21-9-3-4-14(18)16-10-13(17)15(19)20-2/h5-8,13,17H,3-4,9-10H2,1-2H3,(H,16,18)
InChIKeyZTLKSDIGLOMPDX-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.80
Rot. Bonds8

About methyl 2-hydroxy-3-[4-(4-methylphenoxy)butanoylamino]propanoate

methyl 2-hydroxy-3-[4-(4-methylphenoxy)butanoylamino]propanoate (PubChem CID 103957800) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[4-(4-methylphenoxy)butanoylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-[4-(4-methylphenoxy)butanoylamino]propanoate
PubChem CID103957800
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Namemethyl 2-hydroxy-3-[4-(4-methylphenoxy)butanoylamino]propanoate
SMILESCOC(=O)C(O)CNC(=O)CCCOc1ccc(C)cc1
InChIInChI=1S/C15H21NO5/c1-11-5-7-12(8-6-11)21-9-3-4-14(18)16-10-13(17)15(19)20-2/h5-8,13,17H,3-4,9-10H2,1-2H3,(H,16,18)
InChIKeyZTLKSDIGLOMPDX-UHFFFAOYSA-N
XLogP0.80
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-hydroxy-3-[3-(4-methoxyphenoxy)propanoylamino]propanoate
CID 103957989
methyl 3-[3-(4-aminophenoxy)propanoylamino]-2-hydroxypropanoate
CID 107211638
methyl 2-[4-(4-methylphenoxy)butanoylamino]propanoate
CID 60638192
N-(3-amino-2-hydroxy-3-oxopropyl)-4-phenoxybutanamide
CID 107261214
N-(2-aminopropyl)-4-(4-methoxyphenoxy)butanamide
CID 82354195
N-(2-methoxyethoxy)-4-(4-methylphenoxy)butanamide
CID 79676685
methyl 4-[[4-(4-methylphenoxy)butanoylamino]methyl]benzoate
CID 38016515
N-(2-ethylbutyl)-3-(4-methylphenoxy)propanamide
CID 115612574
N-(4-hydroxybutyl)-4-(4-methylphenoxy)butanamide
CID 106843542
methyl 3-[3-(2,6-dimethylphenoxy)propanoylamino]-2-hydroxypropanoate
CID 103958083
4-(4-chlorophenoxy)-N-(2-hydroxypropyl)butanamide
CID 110487099
4-(4-bromophenoxy)-N-[(2S)-2-hydroxypropyl]butanamide
CID 83030063

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[4-(4-methylphenoxy)butanoylamino]propanoate?
The IUPAC name of methyl 2-hydroxy-3-[4-(4-methylphenoxy)butanoylamino]propanoate (CID 103957800) is methyl 2-hydroxy-3-[4-(4-methylphenoxy)butanoylamino]propanoate.
What is the SMILES notation for methyl 2-hydroxy-3-[4-(4-methylphenoxy)butanoylamino]propanoate?
The canonical SMILES for methyl 2-hydroxy-3-[4-(4-methylphenoxy)butanoylamino]propanoate is COC(=O)C(O)CNC(=O)CCCOc1ccc(C)cc1.
What is the InChIKey of methyl 2-hydroxy-3-[4-(4-methylphenoxy)butanoylamino]propanoate?
The InChIKey is ZTLKSDIGLOMPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-11-5-7-12(8-6-11)21-9-3-4-14(18)16-10-13(17)15(19)20-2/h5-8,13,17H,3-4,9-10H2,1-2H3,(H,16,18).
What are the key properties of methyl 2-hydroxy-3-[4-(4-methylphenoxy)butanoylamino]propanoate?
methyl 2-hydroxy-3-[4-(4-methylphenoxy)butanoylamino]propanoate has a molecular weight of 295.34 g/mol, XLogP of 0.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-[4-(4-methylphenoxy)butanoylamino]propanoate is sourced from PubChem (CID 103957800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).