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

C15H21NO4 — CID 60638192

IUPACmethyl 2-[4-(4-methylphenoxy)butanoylamino]propanoate
SMILESCOC(=O)C(C)NC(=O)CCCOc1ccc(C)cc1
InChIInChI=1S/C15H21NO4/c1-11-6-8-13(9-7-11)20-10-4-5-14(17)16-12(2)15(18)19-3/h6-9,12H,4-5,10H2,1-3H3,(H,16,17)
InChIKeyROJOAXKCTZIKKH-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.83
Rot. Bonds7

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

methyl 2-[4-(4-methylphenoxy)butanoylamino]propanoate (PubChem CID 60638192) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 2-[4-(4-methylphenoxy)butanoylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-(4-methylphenoxy)butanoylamino]propanoate
PubChem CID60638192
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namemethyl 2-[4-(4-methylphenoxy)butanoylamino]propanoate
SMILESCOC(=O)C(C)NC(=O)CCCOc1ccc(C)cc1
InChIInChI=1S/C15H21NO4/c1-11-6-8-13(9-7-11)20-10-4-5-14(17)16-12(2)15(18)19-3/h6-9,12H,4-5,10H2,1-3H3,(H,16,17)
InChIKeyROJOAXKCTZIKKH-UHFFFAOYSA-N
XLogP1.83
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-(4-fluorophenoxy)butanoylamino]propanoate
CID 60724668
methyl (2S)-2-[5-(4-methylphenyl)pentanoylamino]propanoate
CID 86865868
methyl (2R)-2-(3-phenoxypropanoylamino)propanoate
CID 113257886
methyl (2S)-2-[3-(3,5-dimethylphenoxy)propanoylamino]propanoate
CID 87040329
methyl 2-hydroxy-3-[4-(4-methylphenoxy)butanoylamino]propanoate
CID 103957800
N-(1-hydroxy-4-methylpentan-2-yl)-4-(4-methylphenoxy)butanamide
CID 61247500
methyl (2S)-2-[4-[(4-methylbenzoyl)amino]butanoylamino]propanoate
CID 52904468
N-(2-methoxyethoxy)-4-(4-methylphenoxy)butanamide
CID 79676685
N-[(1R)-1-(2-methoxyphenyl)ethyl]-4-(4-methylphenoxy)butanamide
CID 8008912
N-methyl-5-(4-methylphenoxy)pentanamide
CID 134582282
2-[4-(4-fluorophenoxy)butanoylamino]propanoic acid
CID 43355187
N'-methyl-4-(4-methylphenoxy)butanehydrazide
CID 116820718

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-methylphenoxy)butanoylamino]propanoate?
The IUPAC name of methyl 2-[4-(4-methylphenoxy)butanoylamino]propanoate (CID 60638192) is methyl 2-[4-(4-methylphenoxy)butanoylamino]propanoate.
What is the SMILES notation for methyl 2-[4-(4-methylphenoxy)butanoylamino]propanoate?
The canonical SMILES for methyl 2-[4-(4-methylphenoxy)butanoylamino]propanoate is COC(=O)C(C)NC(=O)CCCOc1ccc(C)cc1.
What is the InChIKey of methyl 2-[4-(4-methylphenoxy)butanoylamino]propanoate?
The InChIKey is ROJOAXKCTZIKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-11-6-8-13(9-7-11)20-10-4-5-14(17)16-12(2)15(18)19-3/h6-9,12H,4-5,10H2,1-3H3,(H,16,17).
What are the key properties of methyl 2-[4-(4-methylphenoxy)butanoylamino]propanoate?
methyl 2-[4-(4-methylphenoxy)butanoylamino]propanoate has a molecular weight of 279.34 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-methylphenoxy)butanoylamino]propanoate is sourced from PubChem (CID 60638192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).